N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide

C13H15FN4O3 — CID 62180327

IUPACN-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)N(C)CC(C)C#N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O3/c1-8(6-15)7-17(3)13(19)9-4-11(16-2)10(14)5-12(9)18(20)21/h4-5,8,16H,7H2,1-3H3
InChIKeyKSFVWOZUYLKUQZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.01
Rot. Bonds5

About N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide

N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide (PubChem CID 62180327) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
PubChem CID62180327
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC NameN-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)N(C)CC(C)C#N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O3/c1-8(6-15)7-17(3)13(19)9-4-11(16-2)10(14)5-12(9)18(20)21/h4-5,8,16H,7H2,1-3H3
InChIKeyKSFVWOZUYLKUQZ-UHFFFAOYSA-N
XLogP2.01
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63009858
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
5-(ethylamino)-4-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitrobenzamide
CID 62176883

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide (CID 62180327) is N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide is CNc1cc(C(=O)N(C)CC(C)C#N)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide?
The InChIKey is KSFVWOZUYLKUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-8(6-15)7-17(3)13(19)9-4-11(16-2)10(14)5-12(9)18(20)21/h4-5,8,16H,7H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide?
N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide has a molecular weight of 294.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 62180327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).