2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene

C21H18N2O4 — CID 160908778

IUPAC2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
SMILESCc1ccc(N)c(C(=O)O)c1.O=C=Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H9NO2.C8H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12;1-5-2-3-7(9)6(4-5)8(10)11/h1-9H;2-4H,9H2,1H3,(H,10,11)
InChIKeySQMNVURACUCZHX-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.72
Rot. Bonds4

About 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene

2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene (PubChem CID 160908778) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene.

Molecular Properties

Compound Name2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
PubChem CID160908778
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
SMILESCc1ccc(N)c(C(=O)O)c1.O=C=Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H9NO2.C8H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12;1-5-2-3-7(9)6(4-5)8(10)11/h1-9H;2-4H,9H2,1H3,(H,10,11)
InChIKeySQMNVURACUCZHX-UHFFFAOYSA-N
XLogP4.72
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylbenzoic acid;isocyanatobenzene
CID 159310855
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
3-(4-isocyanatophenoxy)aniline
CID 169296834
4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
CID 169353785
2-(2-aminobenzoyl)-5-methylbenzoic acid
CID 83381345
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
2-amino-5-(4-iodophenoxy)benzoic acid
CID 60987724
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
4-(4-isocyanatophenoxy)-N-methoxyaniline
CID 118516835
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene?
The IUPAC name of 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene (CID 160908778) is 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene.
What is the SMILES notation for 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene?
The canonical SMILES for 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene is Cc1ccc(N)c(C(=O)O)c1.O=C=Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene?
The InChIKey is SQMNVURACUCZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C8H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12;1-5-2-3-7(9)6(4-5)8(10)11/h1-9H;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene?
2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene has a molecular weight of 362.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene is sourced from PubChem (CID 160908778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).