1-chloro-2-methoxy-5-nitro-3-propoxybenzene

C10H12ClNO4 — CID 125116278

IUPAC1-chloro-2-methoxy-5-nitro-3-propoxybenzene
SMILESCCCOc1cc([N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C10H12ClNO4/c1-3-4-16-9-6-7(12(13)14)5-8(11)10(9)15-2/h5-6H,3-4H2,1-2H3
InChIKeyLZOSGFDZXVZRGG-UHFFFAOYSA-N
MW245.66 g/mol
LogP3.05
Rot. Bonds5

About 1-chloro-2-methoxy-5-nitro-3-propoxybenzene

1-chloro-2-methoxy-5-nitro-3-propoxybenzene (PubChem CID 125116278) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 1-chloro-2-methoxy-5-nitro-3-propoxybenzene.

Molecular Properties

Compound Name1-chloro-2-methoxy-5-nitro-3-propoxybenzene
PubChem CID125116278
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name1-chloro-2-methoxy-5-nitro-3-propoxybenzene
SMILESCCCOc1cc([N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C10H12ClNO4/c1-3-4-16-9-6-7(12(13)14)5-8(11)10(9)15-2/h5-6H,3-4H2,1-2H3
InChIKeyLZOSGFDZXVZRGG-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
4-nitro-2,6-dipropoxyaniline
CID 54333696
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-chloro-6-nitro-4-propoxyquinoline
CID 155587986
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxy-5-nitro-3-propoxybenzene?
The IUPAC name of 1-chloro-2-methoxy-5-nitro-3-propoxybenzene (CID 125116278) is 1-chloro-2-methoxy-5-nitro-3-propoxybenzene.
What is the SMILES notation for 1-chloro-2-methoxy-5-nitro-3-propoxybenzene?
The canonical SMILES for 1-chloro-2-methoxy-5-nitro-3-propoxybenzene is CCCOc1cc([N+](=O)[O-])cc(Cl)c1OC.
What is the InChIKey of 1-chloro-2-methoxy-5-nitro-3-propoxybenzene?
The InChIKey is LZOSGFDZXVZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-3-4-16-9-6-7(12(13)14)5-8(11)10(9)15-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2-methoxy-5-nitro-3-propoxybenzene?
1-chloro-2-methoxy-5-nitro-3-propoxybenzene has a molecular weight of 245.66 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-5-nitro-3-propoxybenzene is sourced from PubChem (CID 125116278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).