N-[3-(2-nitroanilino)-3-oxopropyl]benzamide

C16H15N3O4 — CID 62707198

IUPACN-[3-(2-nitroanilino)-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c20-15(18-13-8-4-5-9-14(13)19(22)23)10-11-17-16(21)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,21)(H,18,20)
InChIKeyQCFBFJSHDBWXHE-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.35
Rot. Bonds6

About N-[3-(2-nitroanilino)-3-oxopropyl]benzamide

N-[3-(2-nitroanilino)-3-oxopropyl]benzamide (PubChem CID 62707198) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[3-(2-nitroanilino)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-nitroanilino)-3-oxopropyl]benzamide
PubChem CID62707198
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-[3-(2-nitroanilino)-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c20-15(18-13-8-4-5-9-14(13)19(22)23)10-11-17-16(21)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,21)(H,18,20)
InChIKeyQCFBFJSHDBWXHE-UHFFFAOYSA-N
XLogP2.35
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.35
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,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
CID 17191720
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-[3-oxo-3-(2-phenylsulfanylanilino)propyl]benzamide
CID 17154606
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33102987
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-nitroanilino)-3-oxopropyl]benzamide?
The IUPAC name of N-[3-(2-nitroanilino)-3-oxopropyl]benzamide (CID 62707198) is N-[3-(2-nitroanilino)-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-(2-nitroanilino)-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-(2-nitroanilino)-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-nitroanilino)-3-oxopropyl]benzamide?
The InChIKey is QCFBFJSHDBWXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-15(18-13-8-4-5-9-14(13)19(22)23)10-11-17-16(21)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,21)(H,18,20).
What are the key properties of N-[3-(2-nitroanilino)-3-oxopropyl]benzamide?
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide has a molecular weight of 313.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-nitroanilino)-3-oxopropyl]benzamide is sourced from PubChem (CID 62707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).