3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid

C14H17ClN2O4 — CID 107190281

IUPAC3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
SMILESCCCN(CC1CC1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-2-5-16(8-9-3-4-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyWGMCBVNCTIWJJZ-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.57
Rot. Bonds7

About 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid

3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid (PubChem CID 107190281) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
PubChem CID107190281
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
SMILESCCCN(CC1CC1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-2-5-16(8-9-3-4-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyWGMCBVNCTIWJJZ-UHFFFAOYSA-N
XLogP3.57
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
CID 107190058
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid (CID 107190281) is 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid is CCCN(CC1CC1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid?
The InChIKey is WGMCBVNCTIWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-5-16(8-9-3-4-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).