1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene

C11H10BrNO — CID 117268948

IUPAC1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene
SMILESC=C(CN=C=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO/c1-9(7-13-8-14)6-10-2-4-11(12)5-3-10/h2-5H,1,6-7H2
InChIKeyLONNAZHRHPYVEC-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.88
Rot. Bonds4

About 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene

1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene (PubChem CID 117268948) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene
PubChem CID117268948
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene
SMILESC=C(CN=C=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO/c1-9(7-13-8-14)6-10-2-4-11(12)5-3-10/h2-5H,1,6-7H2
InChIKeyLONNAZHRHPYVEC-UHFFFAOYSA-N
XLogP2.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(2-isocyanatoprop-2-enyl)benzene
CID 117267227
3-(4-bromophenyl)prop-1-ene-2-sulfonyl chloride
CID 117266598
1-bromo-4-(2-chloroprop-2-enyl)benzene
CID 24721716
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
N-[1-(4-bromophenyl)-3-chloropropan-2-ylidene]hydroxylamine
CID 88781630
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
(2Z)-3-(4-bromophenyl)-2-hydroxyiminopropanoic acid
CID 165486392
(1Z)-2-(4-bromophenyl)-N-hydroxyethanimidoyl chloride
CID 59255304
sodium;(4-bromophenyl)methanesulfonic acid;hydride
CID 173334336
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene?
The IUPAC name of 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene (CID 117268948) is 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene is C=C(CN=C=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene?
The InChIKey is LONNAZHRHPYVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-9(7-13-8-14)6-10-2-4-11(12)5-3-10/h2-5H,1,6-7H2.
What are the key properties of 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene?
1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene has a molecular weight of 252.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(isocyanatomethyl)prop-2-enyl]benzene is sourced from PubChem (CID 117268948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).