2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid

C15H16ClN3O7 — CID 4729208

IUPAC2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C15H16ClN3O7/c16-10-5-9(18(23)24)6-11(19(25)26)14(10)17-12(20)7-15(8-13(21)22)3-1-2-4-15/h5-6H,1-4,7-8H2,(H,17,20)(H,21,22)
InChIKeyDGCLMQMYICGWKS-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.52
Rot. Bonds7

About 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 4729208) has the molecular formula C15H16ClN3O7 and a molecular weight of 385.76 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID4729208
Molecular FormulaC15H16ClN3O7
Molecular Weight385.76 g/mol
Exact Mass385.07
IUPAC Name2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C15H16ClN3O7/c16-10-5-9(18(23)24)6-11(19(25)26)14(10)17-12(20)7-15(8-13(21)22)3-1-2-4-15/h5-6H,1-4,7-8H2,(H,17,20)(H,21,22)
InChIKeyDGCLMQMYICGWKS-UHFFFAOYSA-N
XLogP3.52
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.52
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'}

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Related Compounds

2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 39729008
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
2-[1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 51037570
2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 56807913
N-(2-chloro-4,6-dinitrophenyl)-5-nitrofuran-2-carboxamide
CID 154631386
2-[1-[2-(2-bromo-5-chloroanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 81260207
2-[1-[2-[(3-chloro-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 103094005
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
2-(1-aminocyclopentyl)-N-(3-chloro-4-nitrophenyl)acetamide
CID 82864692
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid (CID 4729208) is 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is DGCLMQMYICGWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O7/c16-10-5-9(18(23)24)6-11(19(25)26)14(10)17-12(20)7-15(8-13(21)22)3-1-2-4-15/h5-6H,1-4,7-8H2,(H,17,20)(H,21,22).
What are the key properties of 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 385.76 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 4729208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).