1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene

C12H10ClNO4 — CID 2181097

IUPAC1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H10ClNO4/c1-3-6-18-12-10(13)7-9(4-5-14(15)16)8-11(12)17-2/h1,4-5,7-8H,6H2,2H3/b5-4+
InChIKeyYHIRZMJOSHEDHC-SNAWJCMRSA-N
MW267.67 g/mol
LogP2.61
Rot. Bonds5

About 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene

1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene (PubChem CID 2181097) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
PubChem CID2181097
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H10ClNO4/c1-3-6-18-12-10(13)7-9(4-5-14(15)16)8-11(12)17-2/h1,4-5,7-8H,6H2,2H3/b5-4+
InChIKeyYHIRZMJOSHEDHC-SNAWJCMRSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxy-5-[(E)-2-nitroethenyl]benzene
CID 1260860
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 172713269
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene?
The IUPAC name of 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene (CID 2181097) is 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene is C#CCOc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene?
The InChIKey is YHIRZMJOSHEDHC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-3-6-18-12-10(13)7-9(4-5-14(15)16)8-11(12)17-2/h1,4-5,7-8H,6H2,2H3/b5-4+.
What are the key properties of 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene?
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene has a molecular weight of 267.67 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene is sourced from PubChem (CID 2181097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).