3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide

C13H16ClN3O3 — CID 115555993

IUPAC3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCC(=O)NC1CC1
InChIInChI=1S/C13H16ClN3O3/c1-8-6-12(17(19)20)10(14)7-11(8)15-5-4-13(18)16-9-2-3-9/h6-7,9,15H,2-5H2,1H3,(H,16,18)
InChIKeyTXVLRDVPHZKVAU-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.64
Rot. Bonds6

About 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide

3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide (PubChem CID 115555993) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
PubChem CID115555993
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCC(=O)NC1CC1
InChIInChI=1S/C13H16ClN3O3/c1-8-6-12(17(19)20)10(14)7-11(8)15-5-4-13(18)16-9-2-3-9/h6-7,9,15H,2-5H2,1H3,(H,16,18)
InChIKeyTXVLRDVPHZKVAU-UHFFFAOYSA-N
XLogP2.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
2-(2,4-dimethyl-5-nitroanilino)-N-(4-methylcyclohexyl)acetamide
CID 112808342
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide?
The IUPAC name of 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide (CID 115555993) is 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide.
What is the SMILES notation for 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide?
The canonical SMILES for 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NCCC(=O)NC1CC1.
What is the InChIKey of 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide?
The InChIKey is TXVLRDVPHZKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-6-12(17(19)20)10(14)7-11(8)15-5-4-13(18)16-9-2-3-9/h6-7,9,15H,2-5H2,1H3,(H,16,18).
What are the key properties of 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide?
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide has a molecular weight of 297.74 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide is sourced from PubChem (CID 115555993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).