(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide

C9H5ClN4O — CID 639185

IUPAC(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCOC1=C/C(=N\C#N)C(Cl)=C/C1=N\C#N
InChIInChI=1S/C9H5ClN4O/c1-15-9-3-7(13-4-11)6(10)2-8(9)14-5-12/h2-3H,1H3/b13-7+,14-8+
InChIKeyLWNSPIDVOYFTLJ-FNCQTZNRSA-N
MW220.62 g/mol
LogP1.50
Rot. Bonds1

About (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide

(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 639185) has the molecular formula C9H5ClN4O and a molecular weight of 220.62 g/mol. Its IUPAC name is (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID639185
Molecular FormulaC9H5ClN4O
Molecular Weight220.62 g/mol
Exact Mass220.02
IUPAC Name(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCOC1=C/C(=N\C#N)C(Cl)=C/C1=N\C#N
InChIInChI=1S/C9H5ClN4O/c1-15-9-3-7(13-4-11)6(10)2-8(9)14-5-12/h2-3H,1H3/b13-7+,14-8+
InChIKeyLWNSPIDVOYFTLJ-FNCQTZNRSA-N
XLogP1.50
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide (CID 639185) is (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide is COC1=C/C(=N\C#N)C(Cl)=C/C1=N\C#N.
What is the InChIKey of (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is LWNSPIDVOYFTLJ-FNCQTZNRSA-N. The full InChI is InChI=1S/C9H5ClN4O/c1-15-9-3-7(13-4-11)6(10)2-8(9)14-5-12/h2-3H,1H3/b13-7+,14-8+.
What are the key properties of (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 220.62 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanoimino-5-methoxycyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 639185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).