2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid

C14H19ClN2O4 — CID 107474966

IUPAC2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-5-4-10(15)6-12(11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19)
InChIKeyDPTFMUSFWJMVPO-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.80
Rot. Bonds6

About 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid

2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474966) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
PubChem CID107474966
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-5-4-10(15)6-12(11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19)
InChIKeyDPTFMUSFWJMVPO-UHFFFAOYSA-N
XLogP3.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid (CID 107474966) is 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is DPTFMUSFWJMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)7-9(13(18)19)8-16-11-5-4-10(15)6-12(11)17(20)21/h4-6,9,16H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid?
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).