2-(4-chloro-2-cyanoanilino)ethyl carbamate

C10H10ClN3O2 — CID 83209624

IUPAC2-(4-chloro-2-cyanoanilino)ethyl carbamate
SMILESN#Cc1cc(Cl)ccc1NCCOC(N)=O
InChIInChI=1S/C10H10ClN3O2/c11-8-1-2-9(7(5-8)6-12)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,13,15)
InChIKeyKXACYEFEGBGOSG-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.72
Rot. Bonds4

About 2-(4-chloro-2-cyanoanilino)ethyl carbamate

2-(4-chloro-2-cyanoanilino)ethyl carbamate (PubChem CID 83209624) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-(4-chloro-2-cyanoanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(4-chloro-2-cyanoanilino)ethyl carbamate
PubChem CID83209624
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name2-(4-chloro-2-cyanoanilino)ethyl carbamate
SMILESN#Cc1cc(Cl)ccc1NCCOC(N)=O
InChIInChI=1S/C10H10ClN3O2/c11-8-1-2-9(7(5-8)6-12)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,13,15)
InChIKeyKXACYEFEGBGOSG-UHFFFAOYSA-N
XLogP1.72
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-cyanoanilino)ethyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-[2-(2-cyano-4-fluoroanilino)ethoxy]acetamide
CID 106236966
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyanoanilino)ethyl carbamate?
The IUPAC name of 2-(4-chloro-2-cyanoanilino)ethyl carbamate (CID 83209624) is 2-(4-chloro-2-cyanoanilino)ethyl carbamate.
What is the SMILES notation for 2-(4-chloro-2-cyanoanilino)ethyl carbamate?
The canonical SMILES for 2-(4-chloro-2-cyanoanilino)ethyl carbamate is N#Cc1cc(Cl)ccc1NCCOC(N)=O.
What is the InChIKey of 2-(4-chloro-2-cyanoanilino)ethyl carbamate?
The InChIKey is KXACYEFEGBGOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c11-8-1-2-9(7(5-8)6-12)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,13,15).
What are the key properties of 2-(4-chloro-2-cyanoanilino)ethyl carbamate?
2-(4-chloro-2-cyanoanilino)ethyl carbamate has a molecular weight of 239.66 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyanoanilino)ethyl carbamate is sourced from PubChem (CID 83209624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).