1-chloro-2,4-dinitro-5-propylbenzene

C9H9ClN2O4 — CID 58056273

IUPAC1-chloro-2,4-dinitro-5-propylbenzene
SMILESCCCc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-3-6-4-7(10)9(12(15)16)5-8(6)11(13)14/h4-5H,2-3H2,1H3
InChIKeyFLCJBLNMBGODTI-UHFFFAOYSA-N
MW244.63 g/mol
LogP3.11
Rot. Bonds4

About 1-chloro-2,4-dinitro-5-propylbenzene

1-chloro-2,4-dinitro-5-propylbenzene (PubChem CID 58056273) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 1-chloro-2,4-dinitro-5-propylbenzene.

Molecular Properties

Compound Name1-chloro-2,4-dinitro-5-propylbenzene
PubChem CID58056273
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name1-chloro-2,4-dinitro-5-propylbenzene
SMILESCCCc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-3-6-4-7(10)9(12(15)16)5-8(6)11(13)14/h4-5H,2-3H2,1H3
InChIKeyFLCJBLNMBGODTI-UHFFFAOYSA-N
XLogP3.11
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 53.11
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

4-butyl-2-chloro-5-nitrophenol
CID 174519541
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
CID 115556389
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
CID 13060671
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
2-nitro-4-[(E)-2-phenylethenyl]-1-propylbenzene
CID 155679320
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
2-(2-amino-4-chloro-5-nitrophenyl)ethanol
CID 11138530

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dinitro-5-propylbenzene?
The IUPAC name of 1-chloro-2,4-dinitro-5-propylbenzene (CID 58056273) is 1-chloro-2,4-dinitro-5-propylbenzene.
What is the SMILES notation for 1-chloro-2,4-dinitro-5-propylbenzene?
The canonical SMILES for 1-chloro-2,4-dinitro-5-propylbenzene is CCCc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2,4-dinitro-5-propylbenzene?
The InChIKey is FLCJBLNMBGODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-3-6-4-7(10)9(12(15)16)5-8(6)11(13)14/h4-5H,2-3H2,1H3.
What are the key properties of 1-chloro-2,4-dinitro-5-propylbenzene?
1-chloro-2,4-dinitro-5-propylbenzene has a molecular weight of 244.63 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dinitro-5-propylbenzene is sourced from PubChem (CID 58056273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).