(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone

C18H13NO5 — CID 91036142

IUPAC(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc2c1O
InChIInChI=1S/C18H13NO5/c1-10-15(17(21)11-6-8-12(9-7-11)19(23)24)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,20,22H,1H3
InChIKeyCHFGUVABAOSLSF-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.70
Rot. Bonds3

About (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone

(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone (PubChem CID 91036142) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone
PubChem CID91036142
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc2c1O
InChIInChI=1S/C18H13NO5/c1-10-15(17(21)11-6-8-12(9-7-11)19(23)24)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,20,22H,1H3
InChIKeyCHFGUVABAOSLSF-UHFFFAOYSA-N
XLogP3.70
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
4-(4-nitrobenzoyl)benzoate
CID 6943506
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone (CID 91036142) is (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone is Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc2c1O.
What is the InChIKey of (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone?
The InChIKey is CHFGUVABAOSLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-10-15(17(21)11-6-8-12(9-7-11)19(23)24)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,20,22H,1H3.
What are the key properties of (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone?
(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone has a molecular weight of 323.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 91036142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).