1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid

C12H13ClN2O4 — CID 113334501

IUPAC1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1(C(=O)O)CC1
InChIInChI=1S/C12H13ClN2O4/c1-7-4-10(15(18)19)8(13)5-9(7)14-6-12(2-3-12)11(16)17/h4-5,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyKKVLYRRMOIUKMC-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.83
Rot. Bonds5

About 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid

1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 113334501) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID113334501
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1(C(=O)O)CC1
InChIInChI=1S/C12H13ClN2O4/c1-7-4-10(15(18)19)8(13)5-9(7)14-6-12(2-3-12)11(16)17/h4-5,14H,2-3,6H2,1H3,(H,16,17)
InChIKeyKKVLYRRMOIUKMC-UHFFFAOYSA-N
XLogP2.83
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.83
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

2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
2-[1-(5-chloro-2-methyl-4-nitroanilino)cyclopentyl]acetic acid
CID 115555425
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid (CID 113334501) is 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKVLYRRMOIUKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7-4-10(15(18)19)8(13)5-9(7)14-6-12(2-3-12)11(16)17/h4-5,14H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 284.70 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113334501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).