3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid

C14H19ClN2O4 — CID 104835199

IUPAC3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1cccc(Cl)c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(2)6-10(7-13(18)19)8-16-12-5-3-4-11(15)14(12)17(20)21/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19)
InChIKeyHOOLIOVPLICHRP-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.80
Rot. Bonds8

About 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid

3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid (PubChem CID 104835199) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
PubChem CID104835199
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1cccc(Cl)c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(2)6-10(7-13(18)19)8-16-12-5-3-4-11(15)14(12)17(20)21/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19)
InChIKeyHOOLIOVPLICHRP-UHFFFAOYSA-N
XLogP3.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.80
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

3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
CID 103079354
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid (CID 104835199) is 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid is CC(C)CC(CNc1cccc(Cl)c1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid?
The InChIKey is HOOLIOVPLICHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(2)6-10(7-13(18)19)8-16-12-5-3-4-11(15)14(12)17(20)21/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid?
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104835199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).