methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate

C13H11BrN2O3 — CID 6883365

IUPACmethyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C13H11BrN2O3/c1-18-13(17)16-15-8-11-5-6-12(19-11)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,16,17)/b15-8+
InChIKeyAPIAOTITHLKQQI-OVCLIPMQSA-N
MW323.15 g/mol
LogP3.40
Rot. Bonds3

About methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate

methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate (PubChem CID 6883365) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
PubChem CID6883365
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C13H11BrN2O3/c1-18-13(17)16-15-8-11-5-6-12(19-11)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,16,17)/b15-8+
InChIKeyAPIAOTITHLKQQI-OVCLIPMQSA-N
XLogP3.40
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6885502
5-bromo-N-[(Z)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 126027660
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6885510
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
methyl N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 9075577
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208907
(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11879923

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate (CID 6883365) is methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate?
The InChIKey is APIAOTITHLKQQI-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-18-13(17)16-15-8-11-5-6-12(19-11)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,16,17)/b15-8+.
What are the key properties of methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate?
methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate has a molecular weight of 323.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate is sourced from PubChem (CID 6883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).