3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid

C13H17ClN2O4 — CID 107190054

IUPAC3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
SMILESCCCCCN(C)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-4-5-6-15(2)12-10(13(17)18)7-9(16(19)20)8-11(12)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyCMQNNGDKWXVWDQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.57
Rot. Bonds7

About 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid

3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid (PubChem CID 107190054) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
PubChem CID107190054
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
SMILESCCCCCN(C)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-4-5-6-15(2)12-10(13(17)18)7-9(16(19)20)8-11(12)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyCMQNNGDKWXVWDQ-UHFFFAOYSA-N
XLogP3.57
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
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': 'Aliphatic_long_chain', '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

2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid (CID 107190054) is 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid is CCCCCN(C)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid?
The InChIKey is CMQNNGDKWXVWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-4-5-6-15(2)12-10(13(17)18)7-9(16(19)20)8-11(12)14/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid has a molecular weight of 300.74 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-[methyl(pentyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).