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

C15H13N3O6 — CID 158564430

IUPAC(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c19-15(16-9-11-1-5-13(6-2-11)17(20)21)24-10-12-3-7-14(8-4-12)18(22)23/h1-8H,9-10H2,(H,16,19)
InChIKeyHRHHKOFVAXQBTA-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.93
Rot. Bonds6

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

(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 158564430) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
PubChem CID158564430
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c19-15(16-9-11-1-5-13(6-2-11)17(20)21)24-10-12-3-7-14(8-4-12)18(22)23/h1-8H,9-10H2,(H,16,19)
InChIKeyHRHHKOFVAXQBTA-UHFFFAOYSA-N
XLogP2.93
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
CID 88722537
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate (CID 158564430) is (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate is O=C(NCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is HRHHKOFVAXQBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c19-15(16-9-11-1-5-13(6-2-11)17(20)21)24-10-12-3-7-14(8-4-12)18(22)23/h1-8H,9-10H2,(H,16,19).
What are the key properties of (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate?
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 331.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 158564430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).