phenyl N-(4-methyl-2-nitrophenyl)carbamate

C14H12N2O4 — CID 2790398

IUPACphenyl N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-10-7-8-12(13(9-10)16(18)19)15-14(17)20-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)
InChIKeyZUIKHCTWMRMWGR-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.51
Rot. Bonds3

About phenyl N-(4-methyl-2-nitrophenyl)carbamate

phenyl N-(4-methyl-2-nitrophenyl)carbamate (PubChem CID 2790398) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is phenyl N-(4-methyl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-methyl-2-nitrophenyl)carbamate
PubChem CID2790398
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namephenyl N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-10-7-8-12(13(9-10)16(18)19)15-14(17)20-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)
InChIKeyZUIKHCTWMRMWGR-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-methyl-2-nitrophenyl)carbamate?
The IUPAC name of phenyl N-(4-methyl-2-nitrophenyl)carbamate (CID 2790398) is phenyl N-(4-methyl-2-nitrophenyl)carbamate.
What is the SMILES notation for phenyl N-(4-methyl-2-nitrophenyl)carbamate?
The canonical SMILES for phenyl N-(4-methyl-2-nitrophenyl)carbamate is Cc1ccc(NC(=O)Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of phenyl N-(4-methyl-2-nitrophenyl)carbamate?
The InChIKey is ZUIKHCTWMRMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-10-7-8-12(13(9-10)16(18)19)15-14(17)20-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17).
What are the key properties of phenyl N-(4-methyl-2-nitrophenyl)carbamate?
phenyl N-(4-methyl-2-nitrophenyl)carbamate has a molecular weight of 272.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-methyl-2-nitrophenyl)carbamate is sourced from PubChem (CID 2790398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).