(3,4-dichlorophenyl) N-(cyanomethyl)carbamate

C9H6Cl2N2O2 — CID 116819787

IUPAC(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
SMILESN#CCNC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2O2/c10-7-2-1-6(5-8(7)11)15-9(14)13-4-3-12/h1-2,5H,4H2,(H,13,14)
InChIKeyYFVFEYRAGBEQQA-UHFFFAOYSA-N
MW245.06 g/mol
LogP2.61
Rot. Bonds2

About (3,4-dichlorophenyl) N-(cyanomethyl)carbamate

(3,4-dichlorophenyl) N-(cyanomethyl)carbamate (PubChem CID 116819787) has the molecular formula C9H6Cl2N2O2 and a molecular weight of 245.06 g/mol. Its IUPAC name is (3,4-dichlorophenyl) N-(cyanomethyl)carbamate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
PubChem CID116819787
Molecular FormulaC9H6Cl2N2O2
Molecular Weight245.06 g/mol
Exact Mass243.98
IUPAC Name(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
SMILESN#CCNC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2O2/c10-7-2-1-6(5-8(7)11)15-9(14)13-4-3-12/h1-2,5H,4H2,(H,13,14)
InChIKeyYFVFEYRAGBEQQA-UHFFFAOYSA-N
XLogP2.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819895
(3-hydroxyphenyl) N-(cyanomethyl)carbamate
CID 112708821
(3,4-dichlorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819713
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
(3,4-dichlorophenyl) N-(2,3-dimethylphenyl)carbamate
CID 4560735
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
(2,6-dimethylphenyl) N-(cyanomethyl)carbamate
CID 112709050
N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
CID 71995493
4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide
CID 75500536
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
(3,4-dichlorophenyl) N-(2,3-dichlorophenyl)carbamate
CID 4093750

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) N-(cyanomethyl)carbamate?
The IUPAC name of (3,4-dichlorophenyl) N-(cyanomethyl)carbamate (CID 116819787) is (3,4-dichlorophenyl) N-(cyanomethyl)carbamate.
What is the SMILES notation for (3,4-dichlorophenyl) N-(cyanomethyl)carbamate?
The canonical SMILES for (3,4-dichlorophenyl) N-(cyanomethyl)carbamate is N#CCNC(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) N-(cyanomethyl)carbamate?
The InChIKey is YFVFEYRAGBEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O2/c10-7-2-1-6(5-8(7)11)15-9(14)13-4-3-12/h1-2,5H,4H2,(H,13,14).
What are the key properties of (3,4-dichlorophenyl) N-(cyanomethyl)carbamate?
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate has a molecular weight of 245.06 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) N-(cyanomethyl)carbamate is sourced from PubChem (CID 116819787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).