(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile

C20H17N5O5 — CID 62705533

IUPAC(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile
SMILESC[C@H](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C=Cc2cc(C#N)ccc2O1
InChIInChI=1S/C20H17N5O5/c1-13(19-7-3-15-10-14(12-21)2-6-20(15)30-19)8-9-22-23-17-5-4-16(24(26)27)11-18(17)25(28)29/h2-7,9-11,13,19,23H,8H2,1H3/b22-9+/t13-,19+/m1/s1
InChIKeyLYUUJVYDSTUJQL-WNLUSHBDSA-N
MW407.39 g/mol
LogP4.27
Rot. Bonds7

About (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile

(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile (PubChem CID 62705533) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile
PubChem CID62705533
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile
SMILESC[C@H](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C=Cc2cc(C#N)ccc2O1
InChIInChI=1S/C20H17N5O5/c1-13(19-7-3-15-10-14(12-21)2-6-20(15)30-19)8-9-22-23-17-5-4-16(24(26)27)11-18(17)25(28)29/h2-7,9-11,13,19,23H,8H2,1H3/b22-9+/t13-,19+/m1/s1
InChIKeyLYUUJVYDSTUJQL-WNLUSHBDSA-N
XLogP4.27
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
CID 3802292
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
2,4-dinitro-N-[[(3S)-3-phenylpent-4-enylidene]amino]aniline
CID 129440215
2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline
CID 7114878
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-trimethylsilylpentanenitrile
CID 71326273
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[[tert-butyl(dimethyl)silyl]methylideneamino]-2,4-dinitroaniline
CID 4556942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile?
The IUPAC name of (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile (CID 62705533) is (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile.
What is the SMILES notation for (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile?
The canonical SMILES for (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile is C[C@H](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C=Cc2cc(C#N)ccc2O1.
What is the InChIKey of (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile?
The InChIKey is LYUUJVYDSTUJQL-WNLUSHBDSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-13(19-7-3-15-10-14(12-21)2-6-20(15)30-19)8-9-22-23-17-5-4-16(24(26)27)11-18(17)25(28)29/h2-7,9-11,13,19,23H,8H2,1H3/b22-9+/t13-,19+/m1/s1.
What are the key properties of (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile?
(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile has a molecular weight of 407.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile is sourced from PubChem (CID 62705533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).