2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid

C14H17ClN2O4 — CID 115555461

IUPAC2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1(CC(=O)O)CCC1
InChIInChI=1S/C14H17ClN2O4/c1-9-5-12(17(20)21)10(15)6-11(9)16-8-14(3-2-4-14)7-13(18)19/h5-6,16H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyQWUGMKDAKGMAEH-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.61
Rot. Bonds6

About 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid

2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid (PubChem CID 115555461) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
PubChem CID115555461
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1(CC(=O)O)CCC1
InChIInChI=1S/C14H17ClN2O4/c1-9-5-12(17(20)21)10(15)6-11(9)16-8-14(3-2-4-14)7-13(18)19/h5-6,16H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyQWUGMKDAKGMAEH-UHFFFAOYSA-N
XLogP3.61
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.61
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

1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
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-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976
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
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid (CID 115555461) is 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid?
The InChIKey is QWUGMKDAKGMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-5-12(17(20)21)10(15)6-11(9)16-8-14(3-2-4-14)7-13(18)19/h5-6,16H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid?
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 115555461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).