methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate

C15H11ClN2O5 — CID 690578

IUPACmethyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O5/c1-23-15(20)10-6-9(7-11(8-10)18(21)22)14(19)17-13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19)
InChIKeyGHDQRFMDEUNNJM-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 690578) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
PubChem CID690578
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Namemethyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O5/c1-23-15(20)10-6-9(7-11(8-10)18(21)22)14(19)17-13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19)
InChIKeyGHDQRFMDEUNNJM-UHFFFAOYSA-N
XLogP3.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.29
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

N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
CID 41369481
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate (CID 690578) is methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is GHDQRFMDEUNNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-23-15(20)10-6-9(7-11(8-10)18(21)22)14(19)17-13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19).
What are the key properties of methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 334.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 690578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).