N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide

C12H14ClN3O3 — CID 119614636

IUPACN-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide
SMILESNCC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(11(9)16(18)19)12(17)15-10(6-14)7-4-5-7/h1-3,7,10H,4-6,14H2,(H,15,17)
InChIKeyCLIFZBKIXXKGGU-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.72
Rot. Bonds5

About N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide

N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide (PubChem CID 119614636) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide
PubChem CID119614636
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide
SMILESNCC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(11(9)16(18)19)12(17)15-10(6-14)7-4-5-7/h1-3,7,10H,4-6,14H2,(H,15,17)
InChIKeyCLIFZBKIXXKGGU-UHFFFAOYSA-N
XLogP1.72
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.72
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-(2-amino-1-cyclopropylethyl)-2-chlorobenzamide
CID 65188374
N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
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CID 81487183
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
CID 119590123
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide;hydrochloride
CID 119590122
N-(2-amino-1-cyclopropylethyl)naphthalene-1-carboxamide
CID 65188485
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide (CID 119614636) is N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide is NCC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide?
The InChIKey is CLIFZBKIXXKGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(11(9)16(18)19)12(17)15-10(6-14)7-4-5-7/h1-3,7,10H,4-6,14H2,(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide?
N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide has a molecular weight of 283.71 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide is sourced from PubChem (CID 119614636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).