3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol

C10H12N4O4 — CID 170826497

IUPAC3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
SMILESCc1cccc([N+](=O)[O-])c1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C10H12N4O4/c1-6-3-2-4-7(14(17)18)9(6)10(16)8(15)5-12-13-11/h2-4,8,10,15-16H,5H2,1H3
InChIKeyKNASJQRKPMPINB-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.61
Rot. Bonds5

About 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol

3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol (PubChem CID 170826497) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
PubChem CID170826497
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
SMILESCc1cccc([N+](=O)[O-])c1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C10H12N4O4/c1-6-3-2-4-7(14(17)18)9(6)10(16)8(15)5-12-13-11/h2-4,8,10,15-16H,5H2,1H3
InChIKeyKNASJQRKPMPINB-UHFFFAOYSA-N
XLogP1.61
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170826366
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
2-(2-methyl-6-nitrophenyl)pentan-3-one
CID 115554102
3-azido-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170826749
4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
CID 70083611
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol (CID 170826497) is 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol is Cc1cccc([N+](=O)[O-])c1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol?
The InChIKey is KNASJQRKPMPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-6-3-2-4-7(14(17)18)9(6)10(16)8(15)5-12-13-11/h2-4,8,10,15-16H,5H2,1H3.
What are the key properties of 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol?
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol has a molecular weight of 252.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170826497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).