(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate

C15H13N3O5 — CID 99784385

IUPAC(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
SMILESCNc1c(C(=O)Oc2cccc(C(N)=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-17-13-11(6-3-7-12(13)18(21)22)15(20)23-10-5-2-4-9(8-10)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyXWWQMAKFJSAWOB-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.95
Rot. Bonds5

About (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate

(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate (PubChem CID 99784385) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
PubChem CID99784385
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
SMILESCNc1c(C(=O)Oc2cccc(C(N)=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-17-13-11(6-3-7-12(13)18(21)22)15(20)23-10-5-2-4-9(8-10)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyXWWQMAKFJSAWOB-UHFFFAOYSA-N
XLogP1.95
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
2-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 115936364
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate
CID 174530280
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate?
The IUPAC name of (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate (CID 99784385) is (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate is CNc1c(C(=O)Oc2cccc(C(N)=O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate?
The InChIKey is XWWQMAKFJSAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-17-13-11(6-3-7-12(13)18(21)22)15(20)23-10-5-2-4-9(8-10)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate?
(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate has a molecular weight of 315.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 99784385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).