1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one

C16H13NO4 — CID 874866

IUPAC1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC1
InChIInChI=1S/C16H13NO4/c18-15(11-5-6-11)9-7-12-8-10-16(21-12)13-3-1-2-4-14(13)17(19)20/h1-4,7-11H,5-6H2
InChIKeyVOPLDSXLRUPECJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.85
Rot. Bonds5

About 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one

1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 874866) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID874866
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC1
InChIInChI=1S/C16H13NO4/c18-15(11-5-6-11)9-7-12-8-10-16(21-12)13-3-1-2-4-14(13)17(19)20/h1-4,7-11H,5-6H2
InChIKeyVOPLDSXLRUPECJ-UHFFFAOYSA-N
XLogP3.85
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.85
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

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 72688376
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
CID 24508679
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
(E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17098484
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901
(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 56669926
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335801
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 46632163

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 874866) is 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is VOPLDSXLRUPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15(11-5-6-11)9-7-12-8-10-16(21-12)13-3-1-2-4-14(13)17(19)20/h1-4,7-11H,5-6H2.
What are the key properties of 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 283.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).