2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate

C14H10ClN2O4- — CID 7038381

IUPAC2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate
SMILESCc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])c1
InChIInChI=1S/C14H11ClN2O4/c1-8-3-2-4-9(5-8)16-14(19)11-6-10(17(20)21)7-12(15)13(11)18/h2-7,18H,1H3,(H,16,19)/p-1
InChIKeyXMQHANUADQAWJW-UHFFFAOYSA-M
MW305.70 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate

2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate (PubChem CID 7038381) has the molecular formula C14H10ClN2O4- and a molecular weight of 305.70 g/mol. Its IUPAC name is 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate
PubChem CID7038381
Molecular FormulaC14H10ClN2O4-
Molecular Weight305.70 g/mol
Exact Mass305.03
IUPAC Name2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate
SMILESCc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])c1
InChIInChI=1S/C14H11ClN2O4/c1-8-3-2-4-9(5-8)16-14(19)11-6-10(17(20)21)7-12(15)13(11)18/h2-7,18H,1H3,(H,16,19)/p-1
InChIKeyXMQHANUADQAWJW-UHFFFAOYSA-M
XLogP2.88
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.88
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-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
3-chloro-2-hydroxy-5-nitro-N-phenylbenzamide
CID 57352159
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-amino-3-chloro-5-nitro-N-phenylbenzamide
CID 107199870
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
CID 60550178
2-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 115936364
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
2-amino-N-(3-chloro-4-nitrophenyl)-5-methylbenzamide
CID 82865772
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775
2-[(2-chlorobenzoyl)amino]-N-(3-methylphenyl)benzamide
CID 29448368
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate?
The IUPAC name of 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate (CID 7038381) is 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate.
What is the SMILES notation for 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate?
The canonical SMILES for 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate is Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])c1.
What is the InChIKey of 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate?
The InChIKey is XMQHANUADQAWJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-3-2-4-9(5-8)16-14(19)11-6-10(17(20)21)7-12(15)13(11)18/h2-7,18H,1H3,(H,16,19)/p-1.
What are the key properties of 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate?
2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate has a molecular weight of 305.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate is sourced from PubChem (CID 7038381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).