(1-chloroethylideneamino) carbamate

C3H5ClN2O2 — CID 3077605

IUPAC(1-chloroethylideneamino) carbamate
SMILESCC(Cl)=NOC(N)=O
InChIInChI=1S/C3H5ClN2O2/c1-2(4)6-8-3(5)7/h1H3,(H2,5,7)
InChIKeyFQBOTPCIUBJMRB-UHFFFAOYSA-N
MW136.54 g/mol
LogP0.65
Rot. Bonds1

About (1-chloroethylideneamino) carbamate

(1-chloroethylideneamino) carbamate (PubChem CID 3077605) has the molecular formula C3H5ClN2O2 and a molecular weight of 136.54 g/mol. Its IUPAC name is (1-chloroethylideneamino) carbamate.

Molecular Properties

Compound Name(1-chloroethylideneamino) carbamate
PubChem CID3077605
Molecular FormulaC3H5ClN2O2
Molecular Weight136.54 g/mol
Exact Mass136.00
IUPAC Name(1-chloroethylideneamino) carbamate
SMILESCC(Cl)=NOC(N)=O
InChIInChI=1S/C3H5ClN2O2/c1-2(4)6-8-3(5)7/h1H3,(H2,5,7)
InChIKeyFQBOTPCIUBJMRB-UHFFFAOYSA-N
XLogP0.65
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.54
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methylbutan-2-ylideneamino] carbamate
CID 143595167
[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
CID 88744395
(butan-2-ylideneamino) carbamate
CID 54343836
acetamide;alumane
CID 174673000
[[1-(dimethylamino)-1-sulfanylidenepropan-2-ylidene]amino] carbamate;methane
CID 173434220
[(E)-2-methylpentan-3-ylideneamino] carbamate
CID 172920037
acetamide
CID 139024037
CID 162314144
CID 162314144
[(E)-ethylideneamino] carbamate
CID 141143420
(1Z)-N-trimethylsilyloxyethanimidoyl chloride
CID 119096801
[(E)-butan-2-ylideneamino] carbonochloridate
CID 11051834
N-(diaminomethylidene)carbamoyl chloride;methyl acetate
CID 174612836

Frequently Asked Questions

What is the IUPAC name of (1-chloroethylideneamino) carbamate?
The IUPAC name of (1-chloroethylideneamino) carbamate (CID 3077605) is (1-chloroethylideneamino) carbamate.
What is the SMILES notation for (1-chloroethylideneamino) carbamate?
The canonical SMILES for (1-chloroethylideneamino) carbamate is CC(Cl)=NOC(N)=O.
What is the InChIKey of (1-chloroethylideneamino) carbamate?
The InChIKey is FQBOTPCIUBJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O2/c1-2(4)6-8-3(5)7/h1H3,(H2,5,7).
What are the key properties of (1-chloroethylideneamino) carbamate?
(1-chloroethylideneamino) carbamate has a molecular weight of 136.54 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroethylideneamino) carbamate is sourced from PubChem (CID 3077605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).