N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide

C13H18N4O3 — CID 119692403

IUPACN-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H18N4O3/c18-13(10-5-6-14-9-10)16-8-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,14-15H,5-9H2,(H,16,18)
InChIKeyNUBCGJWPYOAXOY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.73
Rot. Bonds6

About N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide

N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide (PubChem CID 119692403) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
PubChem CID119692403
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C13H18N4O3/c18-13(10-5-6-14-9-10)16-8-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,14-15H,5-9H2,(H,16,18)
InChIKeyNUBCGJWPYOAXOY-UHFFFAOYSA-N
XLogP0.73
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119802906
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
CID 9278907
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863
2-(2-nitroanilino)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536497
N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
CID 119692379
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride
CID 120919758
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide (CID 119692403) is N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is NUBCGJWPYOAXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13(10-5-6-14-9-10)16-8-7-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,14-15H,5-9H2,(H,16,18).
What are the key properties of N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide?
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119692403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).