2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline

C18H18N10O4 — CID 163793153

IUPAC2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline
SMILESCOc1c([N+](=O)[O-])ccc(CCOc2c(N)cccc2-c2nnnn2C)c1-c1nn[nH]n1
InChIInChI=1S/C18H18N10O4/c1-27-18(22-25-26-27)11-4-3-5-12(19)15(11)32-9-8-10-6-7-13(28(29)30)16(31-2)14(10)17-20-23-24-21-17/h3-7H,8-9,19H2,1-2H3,(H,20,21,23,24)
InChIKeyMYOMYCVCPWSJLY-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.18
Rot. Bonds8

About 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline

2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline (PubChem CID 163793153) has the molecular formula C18H18N10O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline
PubChem CID163793153
Molecular FormulaC18H18N10O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline
SMILESCOc1c([N+](=O)[O-])ccc(CCOc2c(N)cccc2-c2nnnn2C)c1-c1nn[nH]n1
InChIInChI=1S/C18H18N10O4/c1-27-18(22-25-26-27)11-4-3-5-12(19)15(11)32-9-8-10-6-7-13(28(29)30)16(31-2)14(10)17-20-23-24-21-17/h3-7H,8-9,19H2,1-2H3,(H,20,21,23,24)
InChIKeyMYOMYCVCPWSJLY-UHFFFAOYSA-N
XLogP1.18
TPSA185.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline?
The IUPAC name of 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline (CID 163793153) is 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline.
What is the SMILES notation for 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline?
The canonical SMILES for 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline is COc1c([N+](=O)[O-])ccc(CCOc2c(N)cccc2-c2nnnn2C)c1-c1nn[nH]n1.
What is the InChIKey of 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline?
The InChIKey is MYOMYCVCPWSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N10O4/c1-27-18(22-25-26-27)11-4-3-5-12(19)15(11)32-9-8-10-6-7-13(28(29)30)16(31-2)14(10)17-20-23-24-21-17/h3-7H,8-9,19H2,1-2H3,(H,20,21,23,24).
What are the key properties of 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline?
2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline has a molecular weight of 438.41 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methoxy-4-nitro-2-(2H-tetrazol-5-yl)phenyl]ethoxy]-3-(1-methyltetrazol-5-yl)aniline is sourced from PubChem (CID 163793153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).