3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal

C13H16N2O2 — CID 123402107

IUPAC3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal
SMILESCc1ccc(NCC(C)(C)C=O)cc1N=C=O
InChIInChI=1S/C13H16N2O2/c1-10-4-5-11(6-12(10)15-9-17)14-7-13(2,3)8-16/h4-6,8,14H,7H2,1-3H3
InChIKeyNQLCVLLFPFXWNZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.60
Rot. Bonds5

About 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal

3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal (PubChem CID 123402107) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal
PubChem CID123402107
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal
SMILESCc1ccc(NCC(C)(C)C=O)cc1N=C=O
InChIInChI=1S/C13H16N2O2/c1-10-4-5-11(6-12(10)15-9-17)14-7-13(2,3)8-16/h4-6,8,14H,7H2,1-3H3
InChIKeyNQLCVLLFPFXWNZ-UHFFFAOYSA-N
XLogP2.60
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline
CID 59949745
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
CID 21225490
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
CID 90291996
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal?
The IUPAC name of 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal (CID 123402107) is 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal is Cc1ccc(NCC(C)(C)C=O)cc1N=C=O.
What is the InChIKey of 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal?
The InChIKey is NQLCVLLFPFXWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-4-5-11(6-12(10)15-9-17)14-7-13(2,3)8-16/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal?
3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal has a molecular weight of 232.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal is sourced from PubChem (CID 123402107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).