(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one

C17H14N2O4 — CID 7760876

IUPAC(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
SMILESCNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-18-14-7-6-11(9-15(14)19(21)22)8-12-10-23-16-5-3-2-4-13(16)17(12)20/h2-9,18H,10H2,1H3/b12-8+
InChIKeyGDASKSXFXUIWLJ-XYOKQWHBSA-N
MW310.31 g/mol
LogP3.30
Rot. Bonds3

About (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one

(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one (PubChem CID 7760876) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
PubChem CID7760876
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
SMILESCNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-18-14-7-6-11(9-15(14)19(21)22)8-12-10-23-16-5-3-2-4-13(16)17(12)20/h2-9,18H,10H2,1H3/b12-8+
InChIKeyGDASKSXFXUIWLJ-XYOKQWHBSA-N
XLogP3.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.30
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

(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
CID 6214659
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 2733028
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
CID 139083777

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one (CID 7760876) is (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one is CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one?
The InChIKey is GDASKSXFXUIWLJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-18-14-7-6-11(9-15(14)19(21)22)8-12-10-23-16-5-3-2-4-13(16)17(12)20/h2-9,18H,10H2,1H3/b12-8+.
What are the key properties of (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one?
(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one has a molecular weight of 310.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one is sourced from PubChem (CID 7760876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).