N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide

C13H17N3O3 — CID 103109325

IUPACN-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1c(CNC(=O)C2CCNC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-10(3-2-4-12(9)16(18)19)8-15-13(17)11-5-6-14-7-11/h2-4,11,14H,5-8H2,1H3,(H,15,17)
InChIKeyCWJUWCMXMSVMPE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.13
Rot. Bonds4

About N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide

N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 103109325) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID103109325
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1c(CNC(=O)C2CCNC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-10(3-2-4-12(9)16(18)19)8-15-13(17)11-5-6-14-7-11/h2-4,11,14H,5-8H2,1H3,(H,15,17)
InChIKeyCWJUWCMXMSVMPE-UHFFFAOYSA-N
XLogP1.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.13
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-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119802906
N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 63006320
N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770651
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 103109475
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 103109348
N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63005428

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide (CID 103109325) is N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide is Cc1c(CNC(=O)C2CCNC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is CWJUWCMXMSVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-10(3-2-4-12(9)16(18)19)8-15-13(17)11-5-6-14-7-11/h2-4,11,14H,5-8H2,1H3,(H,15,17).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 103109325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).