(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate

C15H11N3O4 — CID 169150607

IUPAC(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
SMILESN#Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11N3O4/c16-9-11-2-1-3-12(8-11)10-17-15(19)22-14-6-4-13(5-7-14)18(20)21/h1-8H,10H2,(H,17,19)
InChIKeyVUJLPECXNWNWDB-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.76
Rot. Bonds4

About (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate

(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate (PubChem CID 169150607) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
PubChem CID169150607
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
SMILESN#Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11N3O4/c16-9-11-2-1-3-12(8-11)10-17-15(19)22-14-6-4-13(5-7-14)18(20)21/h1-8H,10H2,(H,17,19)
InChIKeyVUJLPECXNWNWDB-UHFFFAOYSA-N
XLogP2.76
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
2-(4-aminophenoxy)-N-[(3-cyanophenyl)methyl]acetamide
CID 61103319
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
3-[4-(4-nitroanilino)butyl]benzonitrile
CID 57030778

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate (CID 169150607) is (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate is N#Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate?
The InChIKey is VUJLPECXNWNWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c16-9-11-2-1-3-12(8-11)10-17-15(19)22-14-6-4-13(5-7-14)18(20)21/h1-8H,10H2,(H,17,19).
What are the key properties of (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate?
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate has a molecular weight of 297.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 169150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).