2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide

C13H16ClN3O4 — CID 115577625

IUPAC2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
SMILESCC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-8(2)16-12(18)5-6-15-13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyHEZLNFNGCMAVOJ-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.89
Rot. Bonds6

About 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide

2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide (PubChem CID 115577625) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
PubChem CID115577625
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
SMILESCC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-8(2)16-12(18)5-6-15-13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyHEZLNFNGCMAVOJ-UHFFFAOYSA-N
XLogP1.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.89
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

2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide (CID 115577625) is 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide is CC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide?
The InChIKey is HEZLNFNGCMAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8(2)16-12(18)5-6-15-13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide?
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide has a molecular weight of 313.74 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide is sourced from PubChem (CID 115577625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).