4-(chloromethyl)-2-nitro-1-pentoxybenzene

C12H16ClNO3 — CID 14143299

IUPAC4-(chloromethyl)-2-nitro-1-pentoxybenzene
SMILESCCCCCOc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-2-3-4-7-17-12-6-5-10(9-13)8-11(12)14(15)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyOUCWCTVWCKIALI-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.90
Rot. Bonds7

About 4-(chloromethyl)-2-nitro-1-pentoxybenzene

4-(chloromethyl)-2-nitro-1-pentoxybenzene (PubChem CID 14143299) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-nitro-1-pentoxybenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-nitro-1-pentoxybenzene
PubChem CID14143299
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-(chloromethyl)-2-nitro-1-pentoxybenzene
SMILESCCCCCOc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-2-3-4-7-17-12-6-5-10(9-13)8-11(12)14(15)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyOUCWCTVWCKIALI-UHFFFAOYSA-N
XLogP3.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-nitro-1-pentoxybenzene?
The IUPAC name of 4-(chloromethyl)-2-nitro-1-pentoxybenzene (CID 14143299) is 4-(chloromethyl)-2-nitro-1-pentoxybenzene.
What is the SMILES notation for 4-(chloromethyl)-2-nitro-1-pentoxybenzene?
The canonical SMILES for 4-(chloromethyl)-2-nitro-1-pentoxybenzene is CCCCCOc1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-2-nitro-1-pentoxybenzene?
The InChIKey is OUCWCTVWCKIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-3-4-7-17-12-6-5-10(9-13)8-11(12)14(15)16/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-nitro-1-pentoxybenzene?
4-(chloromethyl)-2-nitro-1-pentoxybenzene has a molecular weight of 257.72 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-nitro-1-pentoxybenzene is sourced from PubChem (CID 14143299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).