4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene

C12H14ClNO4 — CID 106929865

IUPAC4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCOCC1CC1
InChIInChI=1S/C12H14ClNO4/c13-6-10-3-4-12(11(5-10)14(15)16)18-8-17-7-9-1-2-9/h3-5,9H,1-2,6-8H2
InChIKeyBYUNWCDKJOQPRC-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.10
Rot. Bonds7

About 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene

4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene (PubChem CID 106929865) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
PubChem CID106929865
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCOCC1CC1
InChIInChI=1S/C12H14ClNO4/c13-6-10-3-4-12(11(5-10)14(15)16)18-8-17-7-9-1-2-9/h3-5,9H,1-2,6-8H2
InChIKeyBYUNWCDKJOQPRC-UHFFFAOYSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
CID 106929904
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene (CID 106929865) is 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(CCl)ccc1OCOCC1CC1.
What is the InChIKey of 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene?
The InChIKey is BYUNWCDKJOQPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-6-10-3-4-12(11(5-10)14(15)16)18-8-17-7-9-1-2-9/h3-5,9H,1-2,6-8H2.
What are the key properties of 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene?
4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene has a molecular weight of 271.70 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene is sourced from PubChem (CID 106929865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).