2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

C12H14ClN3O3 — CID 62539858

IUPAC2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O3/c13-11-4-3-9(16(18)19)6-10(11)12(17)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17)
InChIKeyYTVTZMLCMUHEJB-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.73
Rot. Bonds4

About 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 62539858) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID62539858
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O3/c13-11-4-3-9(16(18)19)6-10(11)12(17)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17)
InChIKeyYTVTZMLCMUHEJB-UHFFFAOYSA-N
XLogP1.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 62539858) is 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is O=C(NCC1CCCN1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is YTVTZMLCMUHEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-11-4-3-9(16(18)19)6-10(11)12(17)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,17).
What are the key properties of 2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 283.71 g/mol, XLogP of 1.73, 4 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-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 62539858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).