(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone

C13H8ClNO5 — CID 21459125

IUPAC(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15(19)20)13(18)11(16)6-8/h1-6,16,18H
InChIKeyIFHMOMOAMKIDLZ-UHFFFAOYSA-N
MW293.66 g/mol
LogP2.89
Rot. Bonds3

About (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone

(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone (PubChem CID 21459125) has the molecular formula C13H8ClNO5 and a molecular weight of 293.66 g/mol. Its IUPAC name is (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone
PubChem CID21459125
Molecular FormulaC13H8ClNO5
Molecular Weight293.66 g/mol
Exact Mass293.01
IUPAC Name(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15(19)20)13(18)11(16)6-8/h1-6,16,18H
InChIKeyIFHMOMOAMKIDLZ-UHFFFAOYSA-N
XLogP2.89
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543
(3-chlorophenyl)-(2-fluoro-4-nitrophenyl)methanone
CID 11818322
(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone
CID 68700767
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
4-bromo-N'-(3-chlorobenzoyl)-3-nitrobenzohydrazide
CID 8913316
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
(3-chlorophenyl)-(4,5-dichloro-2-hydroxyphenyl)methanone
CID 70624009
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone?
The IUPAC name of (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone (CID 21459125) is (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone?
The canonical SMILES for (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone is O=C(c1cccc(Cl)c1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone?
The InChIKey is IFHMOMOAMKIDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15(19)20)13(18)11(16)6-8/h1-6,16,18H.
What are the key properties of (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone?
(3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone has a molecular weight of 293.66 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(3,4-dihydroxy-5-nitrophenyl)methanone is sourced from PubChem (CID 21459125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).