N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide

C13H16ClN3O4 — CID 115541100

IUPACN-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CN(CC(N)=O)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-8(2)6-16(7-11(15)18)13(19)9-4-3-5-10(14)12(9)17(20)21/h3-5,8H,6-7H2,1-2H3,(H2,15,18)
InChIKeyNDEILUYGOHMVIA-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.83
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide

N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide (PubChem CID 115541100) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
PubChem CID115541100
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC NameN-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CN(CC(N)=O)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-8(2)6-16(7-11(15)18)13(19)9-4-3-5-10(14)12(9)17(20)21/h3-5,8H,6-7H2,1-2H3,(H2,15,18)
InChIKeyNDEILUYGOHMVIA-UHFFFAOYSA-N
XLogP1.83
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
CID 114277075
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 103737148
N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 115541108
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 79832071
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
2-[[2-(2-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036439
N-(2-amino-2-oxoethyl)-4-chloro-3-methyl-N-(2-methylpropyl)benzamide
CID 91659506
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide (CID 115541100) is N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide is CC(C)CN(CC(N)=O)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The InChIKey is NDEILUYGOHMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8(2)6-16(7-11(15)18)13(19)9-4-3-5-10(14)12(9)17(20)21/h3-5,8H,6-7H2,1-2H3,(H2,15,18).
What are the key properties of N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide has a molecular weight of 313.74 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 115541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).