butanal;2-carbamoylbenzoic acid

C12H15NO4 — CID 174303013

IUPACbutanal;2-carbamoylbenzoic acid
SMILESCCCC=O.NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C8H7NO3.C4H8O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5/h1-4H,(H2,9,10)(H,11,12);4H,2-3H2,1H3
InChIKeyMFOHSYYGNYFGRE-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.47
Rot. Bonds4

About butanal;2-carbamoylbenzoic acid

butanal;2-carbamoylbenzoic acid (PubChem CID 174303013) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is butanal;2-carbamoylbenzoic acid.

Molecular Properties

Compound Namebutanal;2-carbamoylbenzoic acid
PubChem CID174303013
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Namebutanal;2-carbamoylbenzoic acid
SMILESCCCC=O.NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C8H7NO3.C4H8O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5/h1-4H,(H2,9,10)(H,11,12);4H,2-3H2,1H3
InChIKeyMFOHSYYGNYFGRE-UHFFFAOYSA-N
XLogP1.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butanal;terephthalic acid
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butanal;1,3-diphenylpropan-2-one
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hexanamide;phthalic acid
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decane;phthalic acid
CID 158763790
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CID 159829564
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CID 126743999
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
benzenesulfonic acid;2-carbamoylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of butanal;2-carbamoylbenzoic acid?
The IUPAC name of butanal;2-carbamoylbenzoic acid (CID 174303013) is butanal;2-carbamoylbenzoic acid.
What is the SMILES notation for butanal;2-carbamoylbenzoic acid?
The canonical SMILES for butanal;2-carbamoylbenzoic acid is CCCC=O.NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of butanal;2-carbamoylbenzoic acid?
The InChIKey is MFOHSYYGNYFGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C4H8O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5/h1-4H,(H2,9,10)(H,11,12);4H,2-3H2,1H3.
What are the key properties of butanal;2-carbamoylbenzoic acid?
butanal;2-carbamoylbenzoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-carbamoylbenzoic acid is sourced from PubChem (CID 174303013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).