4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile

C12H14N4O3 — CID 171879956

IUPAC4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C#N
InChIInChI=1S/C12H14N4O3/c1-19-11-6-8(2-3-9(11)7-13)12(18)10(17)4-5-15-16-14/h2-3,6,10,12,17-18H,4-5H2,1H3
InChIKeyKKMWAYGJAKNLSK-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.66
Rot. Bonds6

About 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile

4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile (PubChem CID 171879956) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
PubChem CID171879956
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C#N
InChIInChI=1S/C12H14N4O3/c1-19-11-6-8(2-3-9(11)7-13)12(18)10(17)4-5-15-16-14/h2-3,6,10,12,17-18H,4-5H2,1H3
InChIKeyKKMWAYGJAKNLSK-UHFFFAOYSA-N
XLogP1.66
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
CID 170827065
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile (CID 171879956) is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile is COc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C#N.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The InChIKey is KKMWAYGJAKNLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-11-6-8(2-3-9(11)7-13)12(18)10(17)4-5-15-16-14/h2-3,6,10,12,17-18H,4-5H2,1H3.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile is sourced from PubChem (CID 171879956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).