N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

C12H15N7O4 — CID 5163998

IUPACN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCCCOc1c(OC)cc(C=NNc2nn[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N7O4/c1-3-4-23-11-9(19(20)21)5-8(6-10(11)22-2)7-13-14-12-15-17-18-16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyVKTNZCANDSVLDS-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.35
Rot. Bonds8

About N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (PubChem CID 5163998) has the molecular formula C12H15N7O4 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
PubChem CID5163998
Molecular FormulaC12H15N7O4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC NameN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCCCOc1c(OC)cc(C=NNc2nn[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N7O4/c1-3-4-23-11-9(19(20)21)5-8(6-10(11)22-2)7-13-14-12-15-17-18-16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyVKTNZCANDSVLDS-UHFFFAOYSA-N
XLogP1.35
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (CID 5163998) is N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is CCCOc1c(OC)cc(C=NNc2nn[nH]n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is VKTNZCANDSVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O4/c1-3-4-23-11-9(19(20)21)5-8(6-10(11)22-2)7-13-14-12-15-17-18-16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 321.30 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 5163998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).