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

C14H11NO5 — CID 4659569

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IUPAC(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyMIQPIUSUKVNLNT-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.55
Rot. Bonds3

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

(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone (PubChem CID 4659569) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
PubChem CID4659569
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyMIQPIUSUKVNLNT-UHFFFAOYSA-N
XLogP2.55
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.55
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

Nitecapone
CID 5464105
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
CID 3495594
3,4-Dihydroxy-5-nitrobenzaldehyde
CID 5748957
Nebicapone
CID 9838389
5-Nitrovanillin
CID 81134
3,4-Dihydroxy-2-nitrobenzophenone
CID 6914595
1-(3,4-Dihydroxy-2-nitrophenyl)-2-phenylethanone
CID 9900163
(3-Fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
CID 165430622
3,4-Dihydroxy-5-nitrobenzophenone
CID 5747969
4,4'-Dihydroxy-3,3'-dinitrobenzophenone
CID 391007
1-(3,4-Dihydroxy-2-nitrophenyl)-4-phenylbutan-1-one
CID 9944173
3,4-Dihydroxy-5-nitrobenzoic acid
CID 14450982

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone?
The IUPAC name of (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone (CID 4659569) is (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone?
The canonical SMILES for (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone?
The InChIKey is MIQPIUSUKVNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3.
What are the key properties of (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone?
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone has a molecular weight of 273.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 4659569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).