1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol

C11H15N5O5 — CID 171880368

IUPAC1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N5O5/c1-21-6-4-7(10(12)8(5-6)16(19)20)11(18)9(17)2-3-14-15-13/h4-5,9,11,17-18H,2-3,12H2,1H3
InChIKeyVQCKNICNSOGVGU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.28
Rot. Bonds7

About 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol

1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol (PubChem CID 171880368) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
PubChem CID171880368
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N5O5/c1-21-6-4-7(10(12)8(5-6)16(19)20)11(18)9(17)2-3-14-15-13/h4-5,9,11,17-18H,2-3,12H2,1H3
InChIKeyVQCKNICNSOGVGU-UHFFFAOYSA-N
XLogP1.28
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
4-azido-1-(2-hydroxy-5-methoxyphenyl)butane-1,2-diol
CID 171879327
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887536
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol?
The IUPAC name of 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol (CID 171880368) is 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol?
The canonical SMILES for 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol is COc1cc(C(O)C(O)CCN=[N+]=[N-])c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol?
The InChIKey is VQCKNICNSOGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-21-6-4-7(10(12)8(5-6)16(19)20)11(18)9(17)2-3-14-15-13/h4-5,9,11,17-18H,2-3,12H2,1H3.
What are the key properties of 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol?
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol has a molecular weight of 297.27 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol is sourced from PubChem (CID 171880368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).