8-chloro-5-nitronaphthalene-1-carboxylic acid

C11H6ClNO4 — CID 131851989

IUPAC8-chloro-5-nitronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C11H6ClNO4/c12-8-4-5-9(13(16)17)6-2-1-3-7(10(6)8)11(14)15/h1-5H,(H,14,15)
InChIKeyVVLDMWHPEGBFLQ-UHFFFAOYSA-N
MW251.62 g/mol
LogP3.10
Rot. Bonds2

About 8-chloro-5-nitronaphthalene-1-carboxylic acid

8-chloro-5-nitronaphthalene-1-carboxylic acid (PubChem CID 131851989) has the molecular formula C11H6ClNO4 and a molecular weight of 251.62 g/mol. Its IUPAC name is 8-chloro-5-nitronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-nitronaphthalene-1-carboxylic acid
PubChem CID131851989
Molecular FormulaC11H6ClNO4
Molecular Weight251.62 g/mol
Exact Mass251.00
IUPAC Name8-chloro-5-nitronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C11H6ClNO4/c12-8-4-5-9(13(16)17)6-2-1-3-7(10(6)8)11(14)15/h1-5H,(H,14,15)
InChIKeyVVLDMWHPEGBFLQ-UHFFFAOYSA-N
XLogP3.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

8-chloro-5-hydroxynaphthalene-1-carboxylic acid
CID 139711349
benzene;2-nitrobenzoic acid
CID 19891435
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211
CID 70569621
CID 70569621
2-chloro-6-nitrobenzoic acid
CID 170923318

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-nitronaphthalene-1-carboxylic acid?
The IUPAC name of 8-chloro-5-nitronaphthalene-1-carboxylic acid (CID 131851989) is 8-chloro-5-nitronaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-chloro-5-nitronaphthalene-1-carboxylic acid?
The canonical SMILES for 8-chloro-5-nitronaphthalene-1-carboxylic acid is O=C(O)c1cccc2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 8-chloro-5-nitronaphthalene-1-carboxylic acid?
The InChIKey is VVLDMWHPEGBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO4/c12-8-4-5-9(13(16)17)6-2-1-3-7(10(6)8)11(14)15/h1-5H,(H,14,15).
What are the key properties of 8-chloro-5-nitronaphthalene-1-carboxylic acid?
8-chloro-5-nitronaphthalene-1-carboxylic acid has a molecular weight of 251.62 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-nitronaphthalene-1-carboxylic acid is sourced from PubChem (CID 131851989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).