1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene

C9H7BrClNO2 — CID 169352305

IUPAC1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene
SMILESCCOc1c(Cl)cc(N=C=O)cc1Br
InChIInChI=1S/C9H7BrClNO2/c1-2-14-9-7(10)3-6(12-5-13)4-8(9)11/h3-4H,2H2,1H3
InChIKeyQDEOTERHXYJVQD-UHFFFAOYSA-N
MW276.52 g/mol
LogP3.47
Rot. Bonds3

About 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene

1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene (PubChem CID 169352305) has the molecular formula C9H7BrClNO2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene
PubChem CID169352305
Molecular FormulaC9H7BrClNO2
Molecular Weight276.52 g/mol
Exact Mass274.93
IUPAC Name1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene
SMILESCCOc1c(Cl)cc(N=C=O)cc1Br
InChIInChI=1S/C9H7BrClNO2/c1-2-14-9-7(10)3-6(12-5-13)4-8(9)11/h3-4H,2H2,1H3
InChIKeyQDEOTERHXYJVQD-UHFFFAOYSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,3-dichloro-5-isocyanatobenzene
CID 19971301
1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
CID 23466083
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
1,3-dichloro-2-iodo-5-isocyanatobenzene
CID 139647540
2-(3-bromo-5-chloro-4-ethoxyphenyl)furan
CID 168524802
(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate
CID 15173723
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
1,5-dichloro-2-ethoxy-4-isocyanatobenzene
CID 22150908
1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene
CID 23317077
ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
CID 1209448
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene?
The IUPAC name of 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene (CID 169352305) is 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene?
The canonical SMILES for 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene is CCOc1c(Cl)cc(N=C=O)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene?
The InChIKey is QDEOTERHXYJVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2/c1-2-14-9-7(10)3-6(12-5-13)4-8(9)11/h3-4H,2H2,1H3.
What are the key properties of 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene?
1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene has a molecular weight of 276.52 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-ethoxy-5-isocyanatobenzene is sourced from PubChem (CID 169352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).