(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

C32H30N6O10 — CID 167376398

IUPAC(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILES[C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+
InChIKeyUAYXLNRELVPLKC-ULDVOPSXSA-N
MW658.62 g/mol
LogP5.24
Rot. Bonds18

About (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (PubChem CID 167376398) has the molecular formula C32H30N6O10 and a molecular weight of 658.62 g/mol. Its IUPAC name is (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.

Molecular Properties

Compound Name(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
PubChem CID167376398
Molecular FormulaC32H30N6O10
Molecular Weight658.62 g/mol
Exact Mass658.20
IUPAC Name(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILES[C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+
InChIKeyUAYXLNRELVPLKC-ULDVOPSXSA-N
XLogP5.24
TPSA210.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 153446246
CID 153446246
1-[2-bromo-2-methyl-4-(2-nitro-5-prop-2-ynoxyphenyl)butanoyl]oxyprop-2-ynyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 138677618
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
CID 157174600
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole
CID 157323853
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene
CID 164960551
ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
CID 54214570

Frequently Asked Questions

What is the IUPAC name of (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The IUPAC name of (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (CID 167376398) is (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.
What is the SMILES notation for (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The canonical SMILES for (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is [C-]#[N+]C(C)(CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-])/N=N/C(C)(C#N)CCC(=O)OCc1cc(OCC#C)ccc1[N+](=O)[O-].
What is the InChIKey of (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The InChIKey is UAYXLNRELVPLKC-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H30N6O10/c1-6-16-45-25-8-10-27(37(41)42)23(18-25)20-47-29(39)12-14-31(3,22-33)35-36-32(4,34-5)15-13-30(40)48-21-24-19-26(46-17-7-2)9-11-28(24)38(43)44/h1-2,8-11,18-19H,12-17,20-21H2,3-4H3/b36-35+.
What are the key properties of (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate has a molecular weight of 658.62 g/mol, XLogP of 5.24, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-5-prop-2-ynoxyphenyl)methyl 4-cyano-4-[[2-isocyano-5-[(2-nitro-5-prop-2-ynoxyphenyl)methoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is sourced from PubChem (CID 167376398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).