(3-methyl-4-nitroanilino) 3-chlorobenzoate

C14H11ClN2O4 — CID 87876838

IUPAC(3-methyl-4-nitroanilino) 3-chlorobenzoate
SMILESCc1cc(NOC(=O)c2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c1-9-7-12(5-6-13(9)17(19)20)16-21-14(18)10-3-2-4-11(15)8-10/h2-8,16H,1H3
InChIKeyNNCLKRHVABRWEM-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.74
Rot. Bonds4

About (3-methyl-4-nitroanilino) 3-chlorobenzoate

(3-methyl-4-nitroanilino) 3-chlorobenzoate (PubChem CID 87876838) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is (3-methyl-4-nitroanilino) 3-chlorobenzoate.

Molecular Properties

Compound Name(3-methyl-4-nitroanilino) 3-chlorobenzoate
PubChem CID87876838
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name(3-methyl-4-nitroanilino) 3-chlorobenzoate
SMILESCc1cc(NOC(=O)c2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c1-9-7-12(5-6-13(9)17(19)20)16-21-14(18)10-3-2-4-11(15)8-10/h2-8,16H,1H3
InChIKeyNNCLKRHVABRWEM-UHFFFAOYSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.74
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-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
1-(3-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]urea
CID 5201297
methyl N-(3-methyl-4-nitroanilino)carbamate
CID 22620268
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
(5-formyl-2-nitrophenyl) 3-chlorobenzoate
CID 155923770
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitroanilino) 3-chlorobenzoate?
The IUPAC name of (3-methyl-4-nitroanilino) 3-chlorobenzoate (CID 87876838) is (3-methyl-4-nitroanilino) 3-chlorobenzoate.
What is the SMILES notation for (3-methyl-4-nitroanilino) 3-chlorobenzoate?
The canonical SMILES for (3-methyl-4-nitroanilino) 3-chlorobenzoate is Cc1cc(NOC(=O)c2cccc(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitroanilino) 3-chlorobenzoate?
The InChIKey is NNCLKRHVABRWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-9-7-12(5-6-13(9)17(19)20)16-21-14(18)10-3-2-4-11(15)8-10/h2-8,16H,1H3.
What are the key properties of (3-methyl-4-nitroanilino) 3-chlorobenzoate?
(3-methyl-4-nitroanilino) 3-chlorobenzoate has a molecular weight of 306.71 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitroanilino) 3-chlorobenzoate is sourced from PubChem (CID 87876838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).