3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile

C13H16ClN5O2 — CID 70618891

IUPAC3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
SMILESCNC(NCCCCc1ncccc1Cl)=C(C#N)[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O2/c1-16-13(12(9-15)19(20)21)18-7-3-2-6-11-10(14)5-4-8-17-11/h4-5,8,16,18H,2-3,6-7H2,1H3
InChIKeyQNFDGRQSCOMGET-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.84
Rot. Bonds8

About 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile

3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile (PubChem CID 70618891) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
PubChem CID70618891
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
SMILESCNC(NCCCCc1ncccc1Cl)=C(C#N)[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O2/c1-16-13(12(9-15)19(20)21)18-7-3-2-6-11-10(14)5-4-8-17-11/h4-5,8,16,18H,2-3,6-7H2,1H3
InChIKeyQNFDGRQSCOMGET-UHFFFAOYSA-N
XLogP1.84
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
CID 21388312
1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea
CID 57240940
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea
CID 57137940
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
5-nitro-N-pent-4-ynylpyridine-2-carboxamide
CID 162753441
2-(3-chloro-2-pyridinyl)acetic acid;hydrochloride
CID 68723222
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
4-(3-nitro-2-pyridinyl)butanamide
CID 163212150
4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
N-(3-chloro-2-pyridinyl)-2-cyanobutanamide
CID 103094355
2-chloro-N-(11-hydroxyundecyl)pyridine-3-carboxamide
CID 19791110

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile?
The IUPAC name of 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile (CID 70618891) is 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile.
What is the SMILES notation for 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile?
The canonical SMILES for 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile is CNC(NCCCCc1ncccc1Cl)=C(C#N)[N+](=O)[O-].
What is the InChIKey of 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile?
The InChIKey is QNFDGRQSCOMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-16-13(12(9-15)19(20)21)18-7-3-2-6-11-10(14)5-4-8-17-11/h4-5,8,16,18H,2-3,6-7H2,1H3.
What are the key properties of 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile?
3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile has a molecular weight of 309.76 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile is sourced from PubChem (CID 70618891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).