5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid

C13H7ClN4O6 — CID 4893761

IUPAC5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H7ClN4O6/c14-7-4-8(12(18(22)23)11-10(7)16-24-17-11)15-5-1-2-9(19)6(3-5)13(20)21/h1-4,15,19H,(H,20,21)
InChIKeyHPIVJUMOUVQKMR-UHFFFAOYSA-N
MW350.67 g/mol
LogP2.93
Rot. Bonds4

About 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid

5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid (PubChem CID 4893761) has the molecular formula C13H7ClN4O6 and a molecular weight of 350.67 g/mol. Its IUPAC name is 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid
PubChem CID4893761
Molecular FormulaC13H7ClN4O6
Molecular Weight350.67 g/mol
Exact Mass350.01
IUPAC Name5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H7ClN4O6/c14-7-4-8(12(18(22)23)11-10(7)16-24-17-11)15-5-1-2-9(19)6(3-5)13(20)21/h1-4,15,19H,(H,20,21)
InChIKeyHPIVJUMOUVQKMR-UHFFFAOYSA-N
XLogP2.93
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid (CID 4893761) is 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O.
What is the InChIKey of 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid?
The InChIKey is HPIVJUMOUVQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O6/c14-7-4-8(12(18(22)23)11-10(7)16-24-17-11)15-5-1-2-9(19)6(3-5)13(20)21/h1-4,15,19H,(H,20,21).
What are the key properties of 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid?
5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid has a molecular weight of 350.67 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4893761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).