(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one

C16H11NO4 — CID 2449547

IUPAC(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIInChI=1S/C16H11NO4/c18-16-12(10-21-15-8-4-2-6-13(15)16)9-11-5-1-3-7-14(11)17(19)20/h1-9H,10H2/b12-9-
InChIKeyZYWKDZFDUPWFBV-XFXZXTDPSA-N
MW281.27 g/mol
LogP3.25
Rot. Bonds2

About (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one

(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one (PubChem CID 2449547) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
PubChem CID2449547
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIInChI=1S/C16H11NO4/c18-16-12(10-21-15-8-4-2-6-13(15)16)9-11-5-1-3-7-14(11)17(19)20/h1-9H,10H2/b12-9-
InChIKeyZYWKDZFDUPWFBV-XFXZXTDPSA-N
XLogP3.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
CID 6214659
(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
CID 7760876
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(3Z)-3-[(2-nitrophenyl)methylidene]-1H-2-benzofuran
CID 15194332
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The IUPAC name of (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one (CID 2449547) is (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])COc2ccccc21.
What is the InChIKey of (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The InChIKey is ZYWKDZFDUPWFBV-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H11NO4/c18-16-12(10-21-15-8-4-2-6-13(15)16)9-11-5-1-3-7-14(11)17(19)20/h1-9H,10H2/b12-9-.
What are the key properties of (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one?
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one has a molecular weight of 281.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 2449547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).