(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile

C4Cl2N2 — CID 134987690

IUPAC(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(Cl)=C(/Cl)C#N
InChIInChI=1S/C4Cl2N2/c1-8-4(6)3(5)2-7/b4-3+
InChIKeyXNLVCOYBOBZPFF-ONEGZZNKSA-N
MW146.96 g/mol
LogP2.08
Rot. Bonds

About (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile

(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile (PubChem CID 134987690) has the molecular formula C4Cl2N2 and a molecular weight of 146.96 g/mol. Its IUPAC name is (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
PubChem CID134987690
Molecular FormulaC4Cl2N2
Molecular Weight146.96 g/mol
Exact Mass145.94
IUPAC Name(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(Cl)=C(/Cl)C#N
InChIInChI=1S/C4Cl2N2/c1-8-4(6)3(5)2-7/b4-3+
InChIKeyXNLVCOYBOBZPFF-ONEGZZNKSA-N
XLogP2.08
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.96
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-2,3-dichloroprop-2-enenitrile
CID 55290271
2-tert-butyl-3-chlorobut-2-enedinitrile
CID 139913052
(E)-1-chloro-2-fluoro-1-isocyanobut-1-en-3-yne
CID 101096551
2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile
CID 88710403
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
disodium;1-cyano-2-isocyanoethenethiolate;sulfanide
CID 140604501
(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile
CID 159342387
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
CID 20588541
(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile
CID 23386823
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile (CID 134987690) is (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile is [C-]#[N+]/C(Cl)=C(/Cl)C#N.
What is the InChIKey of (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile?
The InChIKey is XNLVCOYBOBZPFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C4Cl2N2/c1-8-4(6)3(5)2-7/b4-3+.
What are the key properties of (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile?
(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile has a molecular weight of 146.96 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile is sourced from PubChem (CID 134987690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).