2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid

C17H12N2O8 — CID 158501700

IUPAC2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid
SMILESN#CC(=Cc1cccc(O)c1)C(=O)O.O=C(O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H7NO3.C7H5NO5/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7;9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-5,12H,(H,13,14);1-3,9H,(H,10,11)
InChIKeyHJYWNCMYNCIKON-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.38
Rot. Bonds4

About 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid

2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid (PubChem CID 158501700) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid
PubChem CID158501700
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid
SMILESN#CC(=Cc1cccc(O)c1)C(=O)O.O=C(O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H7NO3.C7H5NO5/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7;9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-5,12H,(H,13,14);1-3,9H,(H,10,11)
InChIKeyHJYWNCMYNCIKON-UHFFFAOYSA-N
XLogP2.38
TPSA181.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753937
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid?
The IUPAC name of 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid (CID 158501700) is 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid.
What is the SMILES notation for 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid?
The canonical SMILES for 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid is N#CC(=Cc1cccc(O)c1)C(=O)O.O=C(O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid?
The InChIKey is HJYWNCMYNCIKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C7H5NO5/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7;9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-5,12H,(H,13,14);1-3,9H,(H,10,11).
What are the key properties of 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid?
2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid has a molecular weight of 372.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid is sourced from PubChem (CID 158501700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).