8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid

C15H14N2O6 — CID 163208801

IUPAC8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid
SMILESO=C(NCCCO)c1cccc2ccc([N+](=O)[O-])c(C(=O)O)c12
InChIInChI=1S/C15H14N2O6/c18-8-2-7-16-14(19)10-4-1-3-9-5-6-11(17(22)23)13(12(9)10)15(20)21/h1,3-6,18H,2,7-8H2,(H,16,19)(H,20,21)
InChIKeyBENBYTYSSMTOOC-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.56
Rot. Bonds6

About 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid

8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid (PubChem CID 163208801) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid
PubChem CID163208801
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid
SMILESO=C(NCCCO)c1cccc2ccc([N+](=O)[O-])c(C(=O)O)c12
InChIInChI=1S/C15H14N2O6/c18-8-2-7-16-14(19)10-4-1-3-9-5-6-11(17(22)23)13(12(9)10)15(20)21/h1,3-6,18H,2,7-8H2,(H,16,19)(H,20,21)
InChIKeyBENBYTYSSMTOOC-UHFFFAOYSA-N
XLogP1.56
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
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

2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
CID 70569621
CID 70569621
2-fluoro-6-nitrobenzoic acid
CID 603758
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid?
The IUPAC name of 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid (CID 163208801) is 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid?
The canonical SMILES for 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid is O=C(NCCCO)c1cccc2ccc([N+](=O)[O-])c(C(=O)O)c12.
What is the InChIKey of 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid?
The InChIKey is BENBYTYSSMTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-8-2-7-16-14(19)10-4-1-3-9-5-6-11(17(22)23)13(12(9)10)15(20)21/h1,3-6,18H,2,7-8H2,(H,16,19)(H,20,21).
What are the key properties of 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid?
8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid is sourced from PubChem (CID 163208801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).