1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene

C10H9ClN4O3 — CID 169462596

IUPAC1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
SMILESCOc1cc(Cl)c(C=CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-18-10-6-8(11)7(3-2-4-13-14-12)5-9(10)15(16)17/h2-3,5-6H,4H2,1H3
InChIKeyYCMDEVGLDOAGKA-UHFFFAOYSA-N
MW268.66 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene

1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene (PubChem CID 169462596) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
PubChem CID169462596
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
SMILESCOc1cc(Cl)c(C=CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-18-10-6-8(11)7(3-2-4-13-14-12)5-9(10)15(16)17/h2-3,5-6H,4H2,1H3
InChIKeyYCMDEVGLDOAGKA-UHFFFAOYSA-N
XLogP3.58
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidoprop-1-enyl)-4-methyl-6-nitroaniline
CID 169462309
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491368
4-(3-azidoprop-1-enyl)-2-methyl-6-nitroaniline
CID 169462312
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-(3-azidoprop-1-enyl)-3-chloro-2-methoxybenzene
CID 151588086
5-(3-azidoprop-1-enyl)-3-nitropyridin-2-amine
CID 169462186
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
CID 169462928

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene?
The IUPAC name of 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene (CID 169462596) is 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene?
The canonical SMILES for 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene is COc1cc(Cl)c(C=CCN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene?
The InChIKey is YCMDEVGLDOAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-18-10-6-8(11)7(3-2-4-13-14-12)5-9(10)15(16)17/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene?
1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene has a molecular weight of 268.66 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene is sourced from PubChem (CID 169462596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).