methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate

C16H13ClN2O5 — CID 740228

IUPACmethyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-9-3-4-12(17)8-14(9)18-15(20)10-5-11(16(21)24-2)7-13(6-10)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyGBJPWDUBXWLDJS-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.60
Rot. Bonds4

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

methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 740228) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID740228
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c1-9-3-4-12(17)8-14(9)18-15(20)10-5-11(16(21)24-2)7-13(6-10)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyGBJPWDUBXWLDJS-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.60
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

methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
4-amino-N-(5-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7551668
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate (CID 740228) is methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is GBJPWDUBXWLDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-9-3-4-12(17)8-14(9)18-15(20)10-5-11(16(21)24-2)7-13(6-10)19(22)23/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 348.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 740228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).