1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene

C10H9ClFNO3 — CID 170769064

IUPAC1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2CC2)cc1F
InChIInChI=1S/C10H9ClFNO3/c11-7-3-9(13(14)15)8(12)4-10(7)16-5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyPSVVHWCYCNSRKZ-UHFFFAOYSA-N
MW245.64 g/mol
LogP3.18
Rot. Bonds4

About 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene

1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene (PubChem CID 170769064) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
PubChem CID170769064
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2CC2)cc1F
InChIInChI=1S/C10H9ClFNO3/c11-7-3-9(13(14)15)8(12)4-10(7)16-5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyPSVVHWCYCNSRKZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane
CID 166538283
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
CID 139226434
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
1-chloro-4-[chloro(difluoro)methoxy]-2-fluoro-5-nitrobenzene
CID 71669366
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene?
The IUPAC name of 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene (CID 170769064) is 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene?
The canonical SMILES for 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(OCC2CC2)cc1F.
What is the InChIKey of 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene?
The InChIKey is PSVVHWCYCNSRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-7-3-9(13(14)15)8(12)4-10(7)16-5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene?
1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene has a molecular weight of 245.64 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene is sourced from PubChem (CID 170769064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).