3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

C19H16BrN3O4 — CID 2920718

IUPAC3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H16BrN3O4/c1-2-9-21-19(25)17(11-13-5-3-8-16(10-13)23(26)27)22-18(24)14-6-4-7-15(20)12-14/h2-8,10-12H,1,9H2,(H,21,25)(H,22,24)
InChIKeyFBCMBOFBPGHVPT-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.43
Rot. Bonds7

About 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (PubChem CID 2920718) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
PubChem CID2920718
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H16BrN3O4/c1-2-9-21-19(25)17(11-13-5-3-8-16(10-13)23(26)27)22-18(24)14-6-4-7-15(20)12-14/h2-8,10-12H,1,9H2,(H,21,25)(H,22,24)
InChIKeyFBCMBOFBPGHVPT-UHFFFAOYSA-N
XLogP3.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

(Z)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
CID 25424854
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
3-nitro-N-prop-2-enylbenzamide
CID 2832220
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
CID 7024748
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (CID 2920718) is 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is C=CCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The InChIKey is FBCMBOFBPGHVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-2-9-21-19(25)17(11-13-5-3-8-16(10-13)23(26)27)22-18(24)14-6-4-7-15(20)12-14/h2-8,10-12H,1,9H2,(H,21,25)(H,22,24).
What are the key properties of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide has a molecular weight of 430.26 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).