2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide

C13H17N3O3 — CID 102977008

IUPAC2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide
SMILESCC1(C)CC1CNC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O3/c1-13(2)6-8(13)7-15-12(17)10-5-9(16(18)19)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyDAIWTQHLDQVIQQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide

2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide (PubChem CID 102977008) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide
PubChem CID102977008
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide
SMILESCC1(C)CC1CNC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H17N3O3/c1-13(2)6-8(13)7-15-12(17)10-5-9(16(18)19)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyDAIWTQHLDQVIQQ-UHFFFAOYSA-N
XLogP1.95
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-amino-5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 102977042
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
2-amino-N-(3-cyclopentylpropyl)-5-nitrobenzamide
CID 104877743
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
CID 79871473
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide (CID 102977008) is 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide is CC1(C)CC1CNC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide?
The InChIKey is DAIWTQHLDQVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2)6-8(13)7-15-12(17)10-5-9(16(18)19)3-4-11(10)14/h3-5,8H,6-7,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide?
2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 102977008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).