2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene

C14H12ClNO4 — CID 104597857

IUPAC2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCOCc2ccccc2)cc1Cl
InChIInChI=1S/C14H12ClNO4/c15-13-8-12(6-7-14(13)16(17)18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyJHIMQKAZMNMJME-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.80
Rot. Bonds6

About 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene

2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene (PubChem CID 104597857) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
PubChem CID104597857
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCOCc2ccccc2)cc1Cl
InChIInChI=1S/C14H12ClNO4/c15-13-8-12(6-7-14(13)16(17)18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyJHIMQKAZMNMJME-UHFFFAOYSA-N
XLogP3.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706680
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-chloro-4-(phenylmethoxymethoxy)benzonitrile
CID 102674690
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene?
The IUPAC name of 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene (CID 104597857) is 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene.
What is the SMILES notation for 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene?
The canonical SMILES for 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene is O=[N+]([O-])c1ccc(OCOCc2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene?
The InChIKey is JHIMQKAZMNMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c15-13-8-12(6-7-14(13)16(17)18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene?
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene has a molecular weight of 293.71 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene is sourced from PubChem (CID 104597857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).