3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile

C12H12BrNO2 — CID 117453044

IUPAC3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
SMILESCOc1c(Br)cc(C#N)cc1OCC1CC1
InChIInChI=1S/C12H12BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3
InChIKeyQXLHVRNXURJWJS-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile

3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile (PubChem CID 117453044) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
PubChem CID117453044
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
SMILESCOc1c(Br)cc(C#N)cc1OCC1CC1
InChIInChI=1S/C12H12BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3
InChIKeyQXLHVRNXURJWJS-UHFFFAOYSA-N
XLogP3.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
CID 117460838
2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
CID 117483419
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
CID 117453043
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
3-(cyclopropylmethoxy)-4,5-dimethoxyaniline
CID 89149885
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
CID 117498472

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile?
The IUPAC name of 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile (CID 117453044) is 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile?
The canonical SMILES for 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile is COc1c(Br)cc(C#N)cc1OCC1CC1.
What is the InChIKey of 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile?
The InChIKey is QXLHVRNXURJWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile?
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile has a molecular weight of 282.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile is sourced from PubChem (CID 117453044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).