2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide

C13H15BrN2O3 — CID 113367106

IUPAC2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cccc([N+](=O)[O-])c1Br)C(C)C
InChIInChI=1S/C13H15BrN2O3/c1-4-8-15(9(2)3)13(17)10-6-5-7-11(12(10)14)16(18)19/h4-7,9H,1,8H2,2-3H3
InChIKeyMPNQHNRSWWPHPR-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.39
Rot. Bonds5

About 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide

2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide (PubChem CID 113367106) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
PubChem CID113367106
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cccc([N+](=O)[O-])c1Br)C(C)C
InChIInChI=1S/C13H15BrN2O3/c1-4-8-15(9(2)3)13(17)10-6-5-7-11(12(10)14)16(18)19/h4-7,9H,1,8H2,2-3H3
InChIKeyMPNQHNRSWWPHPR-UHFFFAOYSA-N
XLogP3.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.39
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

5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 107076321
3-amino-2-methyl-N-propan-2-yl-N-prop-2-enylbenzamide
CID 61108768
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
2-hydroxy-3-nitro-N,N-bis(prop-2-enyl)benzamide
CID 103800385
2-bromo-N-methyl-3-nitro-N-pentylbenzamide
CID 113367089
2-nitro-N-phenyl-N-prop-2-enylbenzamide
CID 11482940
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 106547537
N-propan-2-yl-N-prop-2-enyl-2-(propylamino)benzamide
CID 63108031
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The IUPAC name of 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide (CID 113367106) is 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The canonical SMILES for 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cccc([N+](=O)[O-])c1Br)C(C)C.
What is the InChIKey of 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The InChIKey is MPNQHNRSWWPHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-4-8-15(9(2)3)13(17)10-6-5-7-11(12(10)14)16(18)19/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide has a molecular weight of 327.18 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide is sourced from PubChem (CID 113367106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).