1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C22H16N2O3 — CID 3123837

IUPAC1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCn1c2ccccc2c2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C22H16N2O3/c1-23-20-5-3-2-4-18(20)19-14-16(9-12-21(19)23)22(25)13-8-15-6-10-17(11-7-15)24(26)27/h2-14H,1H3
InChIKeyLAXXCZWOUUZRFY-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.14
Rot. Bonds4

About 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 3123837) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID3123837
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCn1c2ccccc2c2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C22H16N2O3/c1-23-20-5-3-2-4-18(20)19-14-16(9-12-21(19)23)22(25)13-8-15-6-10-17(11-7-15)24(26)27/h2-14H,1H3
InChIKeyLAXXCZWOUUZRFY-UHFFFAOYSA-N
XLogP5.14
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.14
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

4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
CID 171377685
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
3-[9-methyl-7-(3-oxo-3-phenylprop-1-enyl)carbazol-2-yl]-1-phenylprop-2-en-1-one
CID 71397195
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 71873609
(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 101179817

Frequently Asked Questions

What is the IUPAC name of 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 3123837) is 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cn1c2ccccc2c2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is LAXXCZWOUUZRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-23-20-5-3-2-4-18(20)19-14-16(9-12-21(19)23)22(25)13-8-15-6-10-17(11-7-15)24(26)27/h2-14H,1H3.
What are the key properties of 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 356.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3123837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).