N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide

C12H15ClN4O4 — CID 62172404

IUPACN-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
SMILESCCCNc1c(Cl)cc(C(=O)NCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O4/c1-2-3-15-11-8(13)4-7(5-9(11)17(20)21)12(19)16-6-10(14)18/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19)
InChIKeyNRMSAGNIMOLSOX-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.29
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide

N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide (PubChem CID 62172404) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
PubChem CID62172404
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC NameN-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
SMILESCCCNc1c(Cl)cc(C(=O)NCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O4/c1-2-3-15-11-8(13)4-7(5-9(11)17(20)21)12(19)16-6-10(14)18/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19)
InChIKeyNRMSAGNIMOLSOX-UHFFFAOYSA-N
XLogP1.29
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.29
H-Bond Donors ≤ 53
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

3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
3-chloro-N-(2-ethoxyethyl)-4-hydrazinyl-5-nitrobenzamide
CID 62234304
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
CID 62171484
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
CID 62172559
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide (CID 62172404) is N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide is CCCNc1c(Cl)cc(C(=O)NCC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide?
The InChIKey is NRMSAGNIMOLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4/c1-2-3-15-11-8(13)4-7(5-9(11)17(20)21)12(19)16-6-10(14)18/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19).
What are the key properties of N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide?
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide has a molecular weight of 314.73 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 62172404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).