[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid

C17H18N4O4 — CID 175514335

IUPAC[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(Cc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1)NC(=O)O
InChIInChI=1S/C17H18N4O4/c1-17(2,18-16(22)23)11-12-5-3-6-13(9-12)19-20-14-7-4-8-15(10-14)21(24)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b20-19+
InChIKeyKNZPSEPDKUZSPO-FMQUCBEESA-N
MW342.36 g/mol
LogP4.60
Rot. Bonds6

About [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid

[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid (PubChem CID 175514335) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
PubChem CID175514335
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(Cc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1)NC(=O)O
InChIInChI=1S/C17H18N4O4/c1-17(2,18-16(22)23)11-12-5-3-6-13(9-12)19-20-14-7-4-8-15(10-14)21(24)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b20-19+
InChIKeyKNZPSEPDKUZSPO-FMQUCBEESA-N
XLogP4.60
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

bis(3-nitrophenyl)diazene
CID 10858607
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid (CID 175514335) is [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid is CC(C)(Cc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1)NC(=O)O.
What is the InChIKey of [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid?
The InChIKey is KNZPSEPDKUZSPO-FMQUCBEESA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2,18-16(22)23)11-12-5-3-6-13(9-12)19-20-14-7-4-8-15(10-14)21(24)25/h3-10,18H,11H2,1-2H3,(H,22,23)/b20-19+.
What are the key properties of [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid?
[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid has a molecular weight of 342.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 175514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).