(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate

C15H12BrClN2O4 — CID 3468712

IUPAC(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate
SMILESCc1cc(Br)c(OC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H12BrClN2O4/c1-8-5-11(16)14(6-9(8)2)23-15(20)18-12-4-3-10(17)7-13(12)19(21)22/h3-7H,1-2H3,(H,18,20)
InChIKeyVEMMFQPYSALWOT-UHFFFAOYSA-N
MW399.63 g/mol
LogP5.24
Rot. Bonds3

About (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate

(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate (PubChem CID 3468712) has the molecular formula C15H12BrClN2O4 and a molecular weight of 399.63 g/mol. Its IUPAC name is (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate
PubChem CID3468712
Molecular FormulaC15H12BrClN2O4
Molecular Weight399.63 g/mol
Exact Mass397.97
IUPAC Name(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate
SMILESCc1cc(Br)c(OC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H12BrClN2O4/c1-8-5-11(16)14(6-9(8)2)23-15(20)18-12-4-3-10(17)7-13(12)19(21)22/h3-7H,1-2H3,(H,18,20)
InChIKeyVEMMFQPYSALWOT-UHFFFAOYSA-N
XLogP5.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 55.24
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

(2-bromo-4,5-dimethylphenyl) N-(2,4-difluorophenyl)carbamate
CID 4124456
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
2-(2-bromo-4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19202489
N-(4-chloro-2-nitrophenyl)-3-methoxythiophene-2-carboxamide
CID 4594147
(4-bromo-3,5-dimethylphenyl) N-(4-chloro-2-methylphenyl)carbamate
CID 3265597
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
2-(4-bromoanilino)-N-(4-chloro-2-nitrophenyl)acetamide
CID 7492495

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate?
The IUPAC name of (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate (CID 3468712) is (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate.
What is the SMILES notation for (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate?
The canonical SMILES for (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate is Cc1cc(Br)c(OC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate?
The InChIKey is VEMMFQPYSALWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O4/c1-8-5-11(16)14(6-9(8)2)23-15(20)18-12-4-3-10(17)7-13(12)19(21)22/h3-7H,1-2H3,(H,18,20).
What are the key properties of (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate?
(2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate has a molecular weight of 399.63 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethylphenyl) N-(4-chloro-2-nitrophenyl)carbamate is sourced from PubChem (CID 3468712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).