N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide

C15H12BrNO — CID 151006509

IUPACN-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide
SMILESO=C(Br)N=C1C=C(C=Cc2ccccc2)C=CC1
InChIInChI=1S/C15H12BrNO/c16-15(18)17-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-7,9-11H,8H2
InChIKeyLVEUAKZNZPHTDU-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.54
Rot. Bonds2

About N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide

N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide (PubChem CID 151006509) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide.

Molecular Properties

Compound NameN-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide
PubChem CID151006509
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC NameN-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide
SMILESO=C(Br)N=C1C=C(C=Cc2ccccc2)C=CC1
InChIInChI=1S/C15H12BrNO/c16-15(18)17-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-7,9-11H,8H2
InChIKeyLVEUAKZNZPHTDU-UHFFFAOYSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

acetic acid;stilbene
CID 172803728
4-(2-phenylethenyl)cyclohexa-2,4-dien-1-one
CID 67648697
(1E,3Z)-2-[(E)-2-phenylethenyl]cyclonona-1,3-diene
CID 102473410
(E)-4-phenylbut-3-enoate
CID 176539438
CID 70569152
CID 70569152
CID 70567885
CID 70567885
stilbene;sulfuric acid
CID 67612140
stilbene azide
CID 159769295
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
disodium;hydride;(E)-stilbene
CID 173089328

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide?
The IUPAC name of N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide (CID 151006509) is N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide.
What is the SMILES notation for N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide?
The canonical SMILES for N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide is O=C(Br)N=C1C=C(C=Cc2ccccc2)C=CC1.
What is the InChIKey of N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide?
The InChIKey is LVEUAKZNZPHTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-15(18)17-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-7,9-11H,8H2.
What are the key properties of N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide?
N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide has a molecular weight of 302.17 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]carbamoyl bromide is sourced from PubChem (CID 151006509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).