N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide

C18H16ClN3O4 — CID 1313581

IUPACN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c19-13-6-7-16(15(11-13)18(24)21-8-1-2-9-21)20-17(23)12-4-3-5-14(10-12)22(25)26/h3-7,10-11H,1-2,8-9H2,(H,20,23)
InChIKeyIRDNKJWDGANPOK-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.74
Rot. Bonds4

About N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide (PubChem CID 1313581) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
PubChem CID1313581
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c19-13-6-7-16(15(11-13)18(24)21-8-1-2-9-21)20-17(23)12-4-3-5-14(10-12)22(25)26/h3-7,10-11H,1-2,8-9H2,(H,20,23)
InChIKeyIRDNKJWDGANPOK-UHFFFAOYSA-N
XLogP3.74
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.74
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

N-(4-bromophenyl)-5-chloro-2-[(3-nitrobenzoyl)amino]benzamide
CID 1313410
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
N-(2-bromo-5-chlorophenyl)-3-nitrobenzamide
CID 81272714
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
1-(3-chlorophenyl)-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55872180
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-methoxy-4-methylbenzamide
CID 55776820
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide (CID 1313581) is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide?
The InChIKey is IRDNKJWDGANPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-13-6-7-16(15(11-13)18(24)21-8-1-2-9-21)20-17(23)12-4-3-5-14(10-12)22(25)26/h3-7,10-11H,1-2,8-9H2,(H,20,23).
What are the key properties of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide?
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide has a molecular weight of 373.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1313581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).