methyl N-[3-(3-nitrophenyl)phenyl]carbamate

C14H12N2O4 — CID 110459530

IUPACmethyl N-[3-(3-nitrophenyl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N2O4/c1-20-14(17)15-12-6-2-4-10(8-12)11-5-3-7-13(9-11)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyBSXDWYQGSDWHPR-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.44
Rot. Bonds3

About methyl N-[3-(3-nitrophenyl)phenyl]carbamate

methyl N-[3-(3-nitrophenyl)phenyl]carbamate (PubChem CID 110459530) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl N-[3-(3-nitrophenyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(3-nitrophenyl)phenyl]carbamate
PubChem CID110459530
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl N-[3-(3-nitrophenyl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N2O4/c1-20-14(17)15-12-6-2-4-10(8-12)11-5-3-7-13(9-11)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyBSXDWYQGSDWHPR-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
propyl N-(3-nitrophenyl)carbamate
CID 522989
methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate
CID 22150963
methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate
CID 6422976
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-[3-(6-methoxypyridazin-3-yl)phenyl]-3-nitrobenzamide
CID 7422510
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(3-nitrophenyl)phenyl]carbamate?
The IUPAC name of methyl N-[3-(3-nitrophenyl)phenyl]carbamate (CID 110459530) is methyl N-[3-(3-nitrophenyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(3-nitrophenyl)phenyl]carbamate?
The canonical SMILES for methyl N-[3-(3-nitrophenyl)phenyl]carbamate is COC(=O)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl N-[3-(3-nitrophenyl)phenyl]carbamate?
The InChIKey is BSXDWYQGSDWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-14(17)15-12-6-2-4-10(8-12)11-5-3-7-13(9-11)16(18)19/h2-9H,1H3,(H,15,17).
What are the key properties of methyl N-[3-(3-nitrophenyl)phenyl]carbamate?
methyl N-[3-(3-nitrophenyl)phenyl]carbamate has a molecular weight of 272.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(3-nitrophenyl)phenyl]carbamate is sourced from PubChem (CID 110459530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).