1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene

C10H7Cl2NO2 — CID 146626645

IUPAC1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene
SMILESCc1c(C=C=C(Cl)Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2NO2/c1-7-8(5-6-10(11)12)3-2-4-9(7)13(14)15/h2-5H,1H3
InChIKeyRVQBCMHEAYPRHI-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.83
Rot. Bonds2

About 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene

1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene (PubChem CID 146626645) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene
PubChem CID146626645
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene
SMILESCc1c(C=C=C(Cl)Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2NO2/c1-7-8(5-6-10(11)12)3-2-4-9(7)13(14)15/h2-5H,1H3
InChIKeyRVQBCMHEAYPRHI-UHFFFAOYSA-N
XLogP3.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 155212046
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene (CID 146626645) is 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene is Cc1c(C=C=C(Cl)Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene?
The InChIKey is RVQBCMHEAYPRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-7-8(5-6-10(11)12)3-2-4-9(7)13(14)15/h2-5H,1H3.
What are the key properties of 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene?
1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene has a molecular weight of 244.08 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 146626645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).