(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one

C17H12N2O4 — CID 12963086

IUPAC(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2/C1=C/N(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c20-17-10-5-12-3-1-2-4-15(12)16(17)11-18(21)13-6-8-14(9-7-13)19(22)23/h1-11,21H/b16-11-
InChIKeyNMHZSSDIZGUBMC-WJDWOHSUSA-N
MW308.29 g/mol
LogP3.43
Rot. Bonds3

About (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one

(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one (PubChem CID 12963086) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one
PubChem CID12963086
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2/C1=C/N(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c20-17-10-5-12-3-1-2-4-15(12)16(17)11-18(21)13-6-8-14(9-7-13)19(22)23/h1-11,21H/b16-11-
InChIKeyNMHZSSDIZGUBMC-WJDWOHSUSA-N
XLogP3.43
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 135679114
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(4E)-2-hydroxy-4-[(N-hydroxyanilino)methylidene]cyclohexa-2,5-dien-1-one
CID 88775232
(1E)-1-(3,3-diphenylprop-2-enylidene)naphthalen-2-one
CID 59427156
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CID 18649315
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214
N-methyl-4-nitro-N-phenylaniline
CID 11287619
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 2177190
2-chloro-N-(4-nitrophenyl)-N-phenylacetamide
CID 10979160
1-diazo-2H-naphthalene;nitrobenzene
CID 175312965
bis(4-nitrophenyl)carbamic acid
CID 20515803
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one?
The IUPAC name of (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one (CID 12963086) is (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one is O=C1C=Cc2ccccc2/C1=C/N(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one?
The InChIKey is NMHZSSDIZGUBMC-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17-10-5-12-3-1-2-4-15(12)16(17)11-18(21)13-6-8-14(9-7-13)19(22)23/h1-11,21H/b16-11-.
What are the key properties of (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one?
(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one has a molecular weight of 308.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one is sourced from PubChem (CID 12963086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).