2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid

C13H18N2O5 — CID 65224121

IUPAC2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1ccc(OC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-11-6-5-10(20-2)7-12(11)15(18)19/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNBVDDKYGTYLXNC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds8

About 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid

2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid (PubChem CID 65224121) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
PubChem CID65224121
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1ccc(OC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-11-6-5-10(20-2)7-12(11)15(18)19/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNBVDDKYGTYLXNC-UHFFFAOYSA-N
XLogP2.52
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
2-(aminomethyl)-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 65225157
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid (CID 65224121) is 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid is CCCC(CNc1ccc(OC)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid?
The InChIKey is NBVDDKYGTYLXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-11-6-5-10(20-2)7-12(11)15(18)19/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid?
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 65224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).