[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate

C16H13ClN2O2 — CID 5404037

IUPAC[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)O/N=C1\CCc2ccccc21
InChIInChI=1S/C16H13ClN2O2/c17-12-5-3-6-13(10-12)18-16(20)21-19-15-9-8-11-4-1-2-7-14(11)15/h1-7,10H,8-9H2,(H,18,20)/b19-15+
InChIKeyAPNBNIRIIASGNZ-XDJHFCHBSA-N
MW300.75 g/mol
LogP4.24
Rot. Bonds2

About [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate

[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate (PubChem CID 5404037) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate
PubChem CID5404037
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)O/N=C1\CCc2ccccc21
InChIInChI=1S/C16H13ClN2O2/c17-12-5-3-6-13(10-12)18-16(20)21-19-15-9-8-11-4-1-2-7-14(11)15/h1-7,10H,8-9H2,(H,18,20)/b19-15+
InChIKeyAPNBNIRIIASGNZ-XDJHFCHBSA-N
XLogP4.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.24
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)-[(2E)-2-(pyridin-2-ylmethylidene)cyclohexylidene]amino] N-(3-chlorophenyl)carbamate
CID 24753086
(benzhydrylideneamino) N-(3-chlorophenyl)carbamate
CID 3836525
[(2,2,6,6-tetramethylpiperidin-4-ylidene)amino] N-(3-chlorophenyl)carbamate
CID 12523217
methyl N-(3-chlorophenyl)carbamate
CID 16529
(3-chlorophenyl)carbamoyliminocarbamic acid
CID 69123741
[(E)-(1-ethyl-2,3-dihydroquinolin-4-ylidene)amino] N-(4-chlorophenyl)carbamate
CID 12604631
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-(3-chlorophenyl)-3-phenyliminourea
CID 10801288

Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate?
The IUPAC name of [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate (CID 5404037) is [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)O/N=C1\CCc2ccccc21.
What is the InChIKey of [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate?
The InChIKey is APNBNIRIIASGNZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-12-5-3-6-13(10-12)18-16(20)21-19-15-9-8-11-4-1-2-7-14(11)15/h1-7,10H,8-9H2,(H,18,20)/b19-15+.
What are the key properties of [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate?
[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate has a molecular weight of 300.75 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 5404037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).