1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile

C14H17N5O3 — CID 10126986

IUPAC1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N5O3/c15-8-13-2-1-7-18(13)14(20)10-17(16)9-11-3-5-12(6-4-11)19(21)22/h3-6,13H,1-2,7,9-10,16H2
InChIKeyOSHOAXMNJFTYDK-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.79
Rot. Bonds5

About 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10126986) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10126986
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N5O3/c15-8-13-2-1-7-18(13)14(20)10-17(16)9-11-3-5-12(6-4-11)19(21)22/h3-6,13H,1-2,7,9-10,16H2
InChIKeyOSHOAXMNJFTYDK-UHFFFAOYSA-N
XLogP0.79
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid
CID 174237843
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10174907
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24853442
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile
CID 15939045
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67506829
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10126986) is 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CN(N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is OSHOAXMNJFTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c15-8-13-2-1-7-18(13)14(20)10-17(16)9-11-3-5-12(6-4-11)19(21)22/h3-6,13H,1-2,7,9-10,16H2.
What are the key properties of 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 303.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10126986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).