N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide

C12H15N3O3 — CID 33451394

IUPACN-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-13-10-5-4-9(6-11(10)15(17)18)12(16)14-7-8-2-3-8/h4-6,8,13H,2-3,7H2,1H3,(H,14,16)
InChIKeyBYZPCRRQSOZYGL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds5

About N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide

N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide (PubChem CID 33451394) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
PubChem CID33451394
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-13-10-5-4-9(6-11(10)15(17)18)12(16)14-7-8-2-3-8/h4-6,8,13H,2-3,7H2,1H3,(H,14,16)
InChIKeyBYZPCRRQSOZYGL-UHFFFAOYSA-N
XLogP1.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-(cyclopropylmethyl)-3-hydrazinyl-4-nitrobenzamide
CID 62682327
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide (CID 33451394) is N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide?
The InChIKey is BYZPCRRQSOZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-10-5-4-9(6-11(10)15(17)18)12(16)14-7-8-2-3-8/h4-6,8,13H,2-3,7H2,1H3,(H,14,16).
What are the key properties of N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide?
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide has a molecular weight of 249.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 33451394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).