(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium

C9H12N5O3+ — CID 6943517

IUPAC(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium
SMILESCOc1ccc(/C=[NH+]/N=C(N)N[N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O3/c1-17-8-4-2-7(3-5-8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/p+1/b11-6+
InChIKeyJHQICRMQBOJZJB-IZZDOVSWSA-O
MW238.23 g/mol
LogP-1.79
Rot. Bonds4

About (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium

(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium (PubChem CID 6943517) has the molecular formula C9H12N5O3+ and a molecular weight of 238.23 g/mol. Its IUPAC name is (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium
PubChem CID6943517
Molecular FormulaC9H12N5O3+
Molecular Weight238.23 g/mol
Exact Mass238.09
IUPAC Name(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium
SMILESCOc1ccc(/C=[NH+]/N=C(N)N[N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O3/c1-17-8-4-2-7(3-5-8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/p+1/b11-6+
InChIKeyJHQICRMQBOJZJB-IZZDOVSWSA-O
XLogP-1.79
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(nitramido)methylidene]amino]-[(2,4-dimethoxyphenyl)methylidene]azanium
CID 6748076
[[amino-(hydroxyamino)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium
CID 4227157
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
CID 11921634
(Z)-1-(4-methoxyphenyl)-N-oxidomethanimine
CID 11389669
methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
CID 102578095
1-(dihydroxyamino)-2-[(4-methoxyphenyl)methylideneamino]guanidine
CID 3802912
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
2-methoxy-3-(4-methoxyphenyl)prop-2-enamide
CID 165349278
(Z)-hydroxyimino-(4-methoxyphenyl)-oxidoazanium
CID 135433724
sodium (4-methoxyphenyl)methylidene-dioxidoazanium
CID 53304439
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460

Frequently Asked Questions

What is the IUPAC name of (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium?
The IUPAC name of (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium (CID 6943517) is (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium.
What is the SMILES notation for (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium?
The canonical SMILES for (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium is COc1ccc(/C=[NH+]/N=C(N)N[N+](=O)[O-])cc1.
What is the InChIKey of (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium?
The InChIKey is JHQICRMQBOJZJB-IZZDOVSWSA-O. The full InChI is InChI=1S/C9H11N5O3/c1-17-8-4-2-7(3-5-8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/p+1/b11-6+.
What are the key properties of (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium?
(E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium has a molecular weight of 238.23 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[[amino(nitramido)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium is sourced from PubChem (CID 6943517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).