2-cyanoprop-2-enoic acid;phenyl carbonochloridate

C11H8ClNO4 — CID 174773350

IUPAC2-cyanoprop-2-enoic acid;phenyl carbonochloridate
SMILESC=C(C#N)C(=O)O.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C7H5ClO2.C4H3NO2/c8-7(9)10-6-4-2-1-3-5-6;1-3(2-5)4(6)7/h1-5H;1H2,(H,6,7)
InChIKeyILLDBOUMPUCTFV-UHFFFAOYSA-N
MW253.64 g/mol
LogP2.57
Rot. Bonds2

About 2-cyanoprop-2-enoic acid;phenyl carbonochloridate

2-cyanoprop-2-enoic acid;phenyl carbonochloridate (PubChem CID 174773350) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;phenyl carbonochloridate.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;phenyl carbonochloridate
PubChem CID174773350
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name2-cyanoprop-2-enoic acid;phenyl carbonochloridate
SMILESC=C(C#N)C(=O)O.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C7H5ClO2.C4H3NO2/c8-7(9)10-6-4-2-1-3-5-6;1-3(2-5)4(6)7/h1-5H;1H2,(H,6,7)
InChIKeyILLDBOUMPUCTFV-UHFFFAOYSA-N
XLogP2.57
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

iron;phenyl carbonochloridate
CID 159914445
methanamine;phenyl carbonochloridate
CID 91260916
chloro acetate;phenyl carbonochloridate
CID 87652464
benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
CID 175173275
acetonitrile;phenyl acetate
CID 175488590
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-phenoxyprop-2-enethioic S-acid
CID 156524752
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
phenyl 2-iodoprop-2-enoate
CID 71551534
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;phenyl carbonochloridate?
The IUPAC name of 2-cyanoprop-2-enoic acid;phenyl carbonochloridate (CID 174773350) is 2-cyanoprop-2-enoic acid;phenyl carbonochloridate.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;phenyl carbonochloridate?
The canonical SMILES for 2-cyanoprop-2-enoic acid;phenyl carbonochloridate is C=C(C#N)C(=O)O.O=C(Cl)Oc1ccccc1.
What is the InChIKey of 2-cyanoprop-2-enoic acid;phenyl carbonochloridate?
The InChIKey is ILLDBOUMPUCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C4H3NO2/c8-7(9)10-6-4-2-1-3-5-6;1-3(2-5)4(6)7/h1-5H;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;phenyl carbonochloridate?
2-cyanoprop-2-enoic acid;phenyl carbonochloridate has a molecular weight of 253.64 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;phenyl carbonochloridate is sourced from PubChem (CID 174773350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).