isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane

C17H23NO5 — CID 174555520

IUPACisocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
SMILESCC1CCCCC1.Cc1c(C(=O)O)cccc1C(=O)O.N=C=O
InChIInChI=1S/C9H8O4.C7H14.CHNO/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7-5-3-2-4-6-7;2-1-3/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3;2H
InChIKeyLULPABDJTKVXIE-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.88
Rot. Bonds2

About isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane

isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane (PubChem CID 174555520) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
PubChem CID174555520
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameisocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
SMILESCC1CCCCC1.Cc1c(C(=O)O)cccc1C(=O)O.N=C=O
InChIInChI=1S/C9H8O4.C7H14.CHNO/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7-5-3-2-4-6-7;2-1-3/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3;2H
InChIKeyLULPABDJTKVXIE-UHFFFAOYSA-N
XLogP3.88
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
benzoic acid;methylcyclopentane
CID 68907828
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane?
The IUPAC name of isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane (CID 174555520) is isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane.
What is the SMILES notation for isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane?
The canonical SMILES for isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane is CC1CCCCC1.Cc1c(C(=O)O)cccc1C(=O)O.N=C=O.
What is the InChIKey of isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane?
The InChIKey is LULPABDJTKVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H14.CHNO/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-7-5-3-2-4-6-7;2-1-3/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3;2H.
What are the key properties of isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane?
isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane has a molecular weight of 321.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane is sourced from PubChem (CID 174555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).