3-methoxy-5-nitro-4-(propylamino)benzoic acid

C11H14N2O5 — CID 166624997

IUPAC3-methoxy-5-nitro-4-(propylamino)benzoic acid
SMILESCCCNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-4-12-10-8(13(16)17)5-7(11(14)15)6-9(10)18-2/h5-6,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyUJLDKFVDNDIOKA-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.12
Rot. Bonds6

About 3-methoxy-5-nitro-4-(propylamino)benzoic acid

3-methoxy-5-nitro-4-(propylamino)benzoic acid (PubChem CID 166624997) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-methoxy-5-nitro-4-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-nitro-4-(propylamino)benzoic acid
PubChem CID166624997
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-methoxy-5-nitro-4-(propylamino)benzoic acid
SMILESCCCNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-4-12-10-8(13(16)17)5-7(11(14)15)6-9(10)18-2/h5-6,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyUJLDKFVDNDIOKA-UHFFFAOYSA-N
XLogP2.12
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 139433921
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
CID 164554307

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-4-(propylamino)benzoic acid?
The IUPAC name of 3-methoxy-5-nitro-4-(propylamino)benzoic acid (CID 166624997) is 3-methoxy-5-nitro-4-(propylamino)benzoic acid.
What is the SMILES notation for 3-methoxy-5-nitro-4-(propylamino)benzoic acid?
The canonical SMILES for 3-methoxy-5-nitro-4-(propylamino)benzoic acid is CCCNc1c(OC)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-5-nitro-4-(propylamino)benzoic acid?
The InChIKey is UJLDKFVDNDIOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-4-12-10-8(13(16)17)5-7(11(14)15)6-9(10)18-2/h5-6,12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-5-nitro-4-(propylamino)benzoic acid?
3-methoxy-5-nitro-4-(propylamino)benzoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-4-(propylamino)benzoic acid is sourced from PubChem (CID 166624997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).