N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide

C12H14ClN3O3 — CID 63139685

IUPACN-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C12H14ClN3O3/c1-12(4-5-14-7-12)11(17)15-9-6-8(13)2-3-10(9)16(18)19/h2-3,6,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyXDKMYAXWJRJJDY-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.19
Rot. Bonds3

About N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide

N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 63139685) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID63139685
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC NameN-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C12H14ClN3O3/c1-12(4-5-14-7-12)11(17)15-9-6-8(13)2-3-10(9)16(18)19/h2-3,6,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyXDKMYAXWJRJJDY-UHFFFAOYSA-N
XLogP2.19
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.19
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-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 63139636
N-(4-fluoro-2-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121900
N-(3-chloro-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864846
N-(4-chloro-2-fluorophenyl)-4-methylpiperidine-4-carboxamide
CID 63121680
4-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131872
N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 104668086
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 104757822
N-(5-bromo-2-chlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141919
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
N-(5-chloro-2-methoxyphenyl)-4-methylpiperidine-4-carboxamide
CID 55179477
5-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131916

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide (CID 63139685) is N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])CCNC1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is XDKMYAXWJRJJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-12(4-5-14-7-12)11(17)15-9-6-8(13)2-3-10(9)16(18)19/h2-3,6,14H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 283.71 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63139685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).