3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide

C13H13ClN2O3 — CID 82781671

IUPAC3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-3-7-15(8-4-2)13(17)10-5-6-12(16(18)19)11(14)9-10/h3-6,9H,1-2,7-8H2
InChIKeyIPYDDOUEOGYOBH-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.06
Rot. Bonds6

About 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide

3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide (PubChem CID 82781671) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
PubChem CID82781671
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-3-7-15(8-4-2)13(17)10-5-6-12(16(18)19)11(14)9-10/h3-6,9H,1-2,7-8H2
InChIKeyIPYDDOUEOGYOBH-UHFFFAOYSA-N
XLogP3.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
CID 115776034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide (CID 82781671) is 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide is C=CCN(CC=C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide?
The InChIKey is IPYDDOUEOGYOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-7-15(8-4-2)13(17)10-5-6-12(16(18)19)11(14)9-10/h3-6,9H,1-2,7-8H2.
What are the key properties of 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide?
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide has a molecular weight of 280.71 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide is sourced from PubChem (CID 82781671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).