(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium

C10H13N4O2+ — CID 11865258

IUPAC(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium
SMILESCOC(=O)c1ccc(/C=[NH+]\N=C(N)N)cc1
InChIInChI=1S/C10H12N4O2/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12/h2-6H,1H3,(H4,11,12,14)/p+1/b13-6-
InChIKeyMPJNHEQQSVPICY-MLPAPPSSSA-O
MW221.24 g/mol
LogP-1.84
Rot. Bonds3

About (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium

(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium (PubChem CID 11865258) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium.

Molecular Properties

Compound Name(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium
PubChem CID11865258
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium
SMILESCOC(=O)c1ccc(/C=[NH+]\N=C(N)N)cc1
InChIInChI=1S/C10H12N4O2/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12/h2-6H,1H3,(H4,11,12,14)/p+1/b13-6-
InChIKeyMPJNHEQQSVPICY-MLPAPPSSSA-O
XLogP-1.84
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
CID 11921634
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
CID 9058127
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
[[amino-(hydroxyamino)methylidene]amino]-[(4-methoxyphenyl)methylidene]azanium
CID 4227157
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium?
The IUPAC name of (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium (CID 11865258) is (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium.
What is the SMILES notation for (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium?
The canonical SMILES for (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium is COC(=O)c1ccc(/C=[NH+]\N=C(N)N)cc1.
What is the InChIKey of (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium?
The InChIKey is MPJNHEQQSVPICY-MLPAPPSSSA-O. The full InChI is InChI=1S/C10H12N4O2/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12/h2-6H,1H3,(H4,11,12,14)/p+1/b13-6-.
What are the key properties of (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium?
(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium has a molecular weight of 221.24 g/mol, XLogP of -1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium is sourced from PubChem (CID 11865258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).