3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide

C17H15Cl2N3O3 — CID 50881453

IUPAC3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O3/c18-12-5-3-4-11(8-12)17(23)20-14-10-15(21-6-1-2-7-21)16(22(24)25)9-13(14)19/h3-5,8-10H,1-2,6-7H2,(H,20,23)
InChIKeyUPURQTNEWFBFDB-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.75
Rot. Bonds4

About 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide

3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 50881453) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
PubChem CID50881453
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O3/c18-12-5-3-4-11(8-12)17(23)20-14-10-15(21-6-1-2-7-21)16(22(24)25)9-13(14)19/h3-5,8-10H,1-2,6-7H2,(H,20,23)
InChIKeyUPURQTNEWFBFDB-UHFFFAOYSA-N
XLogP4.75
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.75
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-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
CID 50881478
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
2,4-dichloro-N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)benzamide
CID 50881444
2-chloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881625
N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
CID 95733373

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide (CID 50881453) is 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is UPURQTNEWFBFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c18-12-5-3-4-11(8-12)17(23)20-14-10-15(21-6-1-2-7-21)16(22(24)25)9-13(14)19/h3-5,8-10H,1-2,6-7H2,(H,20,23).
What are the key properties of 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide?
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 380.23 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 50881453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).