4-(4-methoxybutylamino)-3-nitrobenzoic acid

C12H16N2O5 — CID 60965695

IUPAC4-(4-methoxybutylamino)-3-nitrobenzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-19-7-3-2-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyZQKCMDIDYIREQF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds8

About 4-(4-methoxybutylamino)-3-nitrobenzoic acid

4-(4-methoxybutylamino)-3-nitrobenzoic acid (PubChem CID 60965695) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-(4-methoxybutylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-methoxybutylamino)-3-nitrobenzoic acid
PubChem CID60965695
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-(4-methoxybutylamino)-3-nitrobenzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-19-7-3-2-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyZQKCMDIDYIREQF-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
CID 140862557
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-methoxybutylamino)-3-nitrobenzoic acid (CID 60965695) is 4-(4-methoxybutylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-methoxybutylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-methoxybutylamino)-3-nitrobenzoic acid is COCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxybutylamino)-3-nitrobenzoic acid?
The InChIKey is ZQKCMDIDYIREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-19-7-3-2-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(4-methoxybutylamino)-3-nitrobenzoic acid?
4-(4-methoxybutylamino)-3-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 60965695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).