1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene

C10H9ClN2O4 — CID 55016924

IUPAC1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c1-2-8(12(14)15)5-7-6-9(13(16)17)3-4-10(7)11/h3-6H,2H2,1H3/b8-5+
InChIKeySSSMPNDJKVIVLN-VMPITWQZSA-N
MW256.64 g/mol
LogP3.28
Rot. Bonds4

About 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene

1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 55016924) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID55016924
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c1-2-8(12(14)15)5-7-6-9(13(16)17)3-4-10(7)11/h3-6H,2H2,1H3/b8-5+
InChIKeySSSMPNDJKVIVLN-VMPITWQZSA-N
XLogP3.28
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 53.28
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

2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
CID 57060162
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene (CID 55016924) is 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is SSSMPNDJKVIVLN-VMPITWQZSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c1-2-8(12(14)15)5-7-6-9(13(16)17)3-4-10(7)11/h3-6H,2H2,1H3/b8-5+.
What are the key properties of 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene?
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene has a molecular weight of 256.64 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 55016924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).