isocyanic acid;N-methoxyaniline

C9H11N3O3 — CID 172774828

IUPACisocyanic acid;N-methoxyaniline
SMILESCONc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H9NO.2CHNO/c1-9-8-7-5-3-2-4-6-7;2*2-1-3/h2-6,8H,1H3;2*2H
InChIKeyNLEQBGSJXDFIEZ-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.46
Rot. Bonds2

About isocyanic acid;N-methoxyaniline

isocyanic acid;N-methoxyaniline (PubChem CID 172774828) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is isocyanic acid;N-methoxyaniline.

Molecular Properties

Compound Nameisocyanic acid;N-methoxyaniline
PubChem CID172774828
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Nameisocyanic acid;N-methoxyaniline
SMILESCONc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H9NO.2CHNO/c1-9-8-7-5-3-2-4-6-7;2*2-1-3/h2-6,8H,1H3;2*2H
InChIKeyNLEQBGSJXDFIEZ-UHFFFAOYSA-N
XLogP1.46
TPSA103.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;N-methoxyaniline
CID 159505017
acetic acid;N-methoxyaniline
CID 174899473
4-N-methoxy-1-N-phenylbenzene-1,4-diamine
CID 23137119
2-methoxy-2-phenylethenone
CID 11819198
anisole;isocyanic acid
CID 175305824
methyl 2-anilinooxyacetate
CID 154072974
N-methoxy-3-phenoxyaniline
CID 90688975
N-anilinooxyarsonoyloxyaniline
CID 174957008
methyl 2-anilinooxycarbonyloxypropanoate
CID 134425332
anilino propan-2-yl carbonate
CID 167181374
4-N-methoxy-1-N-methylbenzene-1,4-diamine
CID 87142473
anilinooxy(methoxy)methanol
CID 174983355

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;N-methoxyaniline?
The IUPAC name of isocyanic acid;N-methoxyaniline (CID 172774828) is isocyanic acid;N-methoxyaniline.
What is the SMILES notation for isocyanic acid;N-methoxyaniline?
The canonical SMILES for isocyanic acid;N-methoxyaniline is CONc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;N-methoxyaniline?
The InChIKey is NLEQBGSJXDFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.2CHNO/c1-9-8-7-5-3-2-4-6-7;2*2-1-3/h2-6,8H,1H3;2*2H.
What are the key properties of isocyanic acid;N-methoxyaniline?
isocyanic acid;N-methoxyaniline has a molecular weight of 209.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;N-methoxyaniline is sourced from PubChem (CID 172774828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).