N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide

C12H15N5O3 — CID 146030168

IUPACN-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c13-12(14)15-11(18)10-5-2-6-16(10)8-3-1-4-9(7-8)17(19)20/h1,3-4,7,10H,2,5-6H2,(H4,13,14,15,18)
InChIKeyTUBPCMLNYQUPCU-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.36
Rot. Bonds3

About N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide

N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 146030168) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID146030168
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC NameN-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c13-12(14)15-11(18)10-5-2-6-16(10)8-3-1-4-9(7-8)17(19)20/h1,3-4,7,10H,2,5-6H2,(H4,13,14,15,18)
InChIKeyTUBPCMLNYQUPCU-UHFFFAOYSA-N
XLogP0.36
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 158767207
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
(2R)-N-cyclopropyl-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 68685984
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide (CID 146030168) is N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide is NC(N)=NC(=O)C1CCCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is TUBPCMLNYQUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-12(14)15-11(18)10-5-2-6-16(10)8-3-1-4-9(7-8)17(19)20/h1,3-4,7,10H,2,5-6H2,(H4,13,14,15,18).
What are the key properties of N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide?
N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146030168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).