N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide

C14H15N3O3 — CID 115642412

IUPACN-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N(CCC#N)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-10-7-11(9-13(8-10)17(19)20)14(18)16(6-2-5-15)12-3-4-12/h7-9,12H,2-4,6H2,1H3
InChIKeyFVVVTTDRJYMKPW-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.42
Rot. Bonds5

About N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide

N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide (PubChem CID 115642412) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide
PubChem CID115642412
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N(CCC#N)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-10-7-11(9-13(8-10)17(19)20)14(18)16(6-2-5-15)12-3-4-12/h7-9,12H,2-4,6H2,1H3
InChIKeyFVVVTTDRJYMKPW-UHFFFAOYSA-N
XLogP2.42
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
N-(2-cyanoethyl)-N-cyclopropyl-5-methylfuran-3-carboxamide
CID 114820604
3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide
CID 78997169
N-(2-cyanoethyl)-N-cyclopropyl-4-(dimethylamino)benzamide
CID 54997505
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-4-methylbenzamide
CID 54982144
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
N-[(2-hydroxycyclopentyl)methyl]-N,3-dimethyl-5-nitrobenzamide
CID 109399831
N-(2-cyanoethyl)-N-cyclopropylpyridazine-4-carboxamide
CID 112702167
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470
2-chloro-N-(2-cyanoethyl)-N-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 114219509

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide (CID 115642412) is N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)N(CCC#N)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide?
The InChIKey is FVVVTTDRJYMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-7-11(9-13(8-10)17(19)20)14(18)16(6-2-5-15)12-3-4-12/h7-9,12H,2-4,6H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide?
N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide has a molecular weight of 273.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 115642412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).