3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid

C14H17ClN2O4 — CID 107190103

IUPAC3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
SMILESCCN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCCC1
InChIInChI=1S/C14H17ClN2O4/c1-2-16(9-5-3-4-6-9)13-11(14(18)19)7-10(17(20)21)8-12(13)15/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyFZZWXBSYPSJIHI-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.72
Rot. Bonds5

About 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid

3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid (PubChem CID 107190103) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
PubChem CID107190103
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
SMILESCCN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCCC1
InChIInChI=1S/C14H17ClN2O4/c1-2-16(9-5-3-4-6-9)13-11(14(18)19)7-10(17(20)21)8-12(13)15/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyFZZWXBSYPSJIHI-UHFFFAOYSA-N
XLogP3.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
CID 107190058
4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
CID 70874181
3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
CID 106891099
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
2-chloro-N-cyclohexyl-N-ethyl-3,5-dinitrobenzamide
CID 4633265
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid (CID 107190103) is 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid is CCN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCCC1.
What is the InChIKey of 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid?
The InChIKey is FZZWXBSYPSJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-16(9-5-3-4-6-9)13-11(14(18)19)7-10(17(20)21)8-12(13)15/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).