3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile

C12H13Cl2N3O2 — CID 106891217

IUPAC3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13Cl2N3O2/c1-3-16(7-8(2)6-15)12-10(13)4-9(17(18)19)5-11(12)14/h4-5,8H,3,7H2,1-2H3
InChIKeyGYYYKEQRFZBBRV-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.89
Rot. Bonds5

About 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile

3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile (PubChem CID 106891217) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
PubChem CID106891217
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Name3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13Cl2N3O2/c1-3-16(7-8(2)6-15)12-10(13)4-9(17(18)19)5-11(12)14/h4-5,8H,3,7H2,1-2H3
InChIKeyGYYYKEQRFZBBRV-UHFFFAOYSA-N
XLogP3.89
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988188
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile
CID 54988147
3-[(6-amino-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79826290
3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
CID 66016484
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
CID 62186654
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile (CID 106891217) is 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile is CCN(CC(C)C#N)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile?
The InChIKey is GYYYKEQRFZBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c1-3-16(7-8(2)6-15)12-10(13)4-9(17(18)19)5-11(12)14/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile?
3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile has a molecular weight of 302.16 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 106891217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).