3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline

C18H18N4O5 — CID 173234929

IUPAC3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline
SMILESCC=CNc1ccc(Oc2ccc(NC=CC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5/c1-3-9-19-13-5-7-17(15(11-13)21(23)24)27-18-8-6-14(20-10-4-2)12-16(18)22(25)26/h3-12,19-20H,1-2H3
InChIKeyXJIKQRLGNDXQBU-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.19
Rot. Bonds8

About 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline

3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline (PubChem CID 173234929) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline.

Molecular Properties

Compound Name3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline
PubChem CID173234929
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline
SMILESCC=CNc1ccc(Oc2ccc(NC=CC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5/c1-3-9-19-13-5-7-17(15(11-13)21(23)24)27-18-8-6-14(20-10-4-2)12-16(18)22(25)26/h3-12,19-20H,1-2H3
InChIKeyXJIKQRLGNDXQBU-UHFFFAOYSA-N
XLogP5.19
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307
1-N,4-N-bis(prop-1-enyl)benzene-1,4-diamine
CID 150631626
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086
4-methoxy-3-nitrobenzaldehyde
CID 700608
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline?
The IUPAC name of 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline (CID 173234929) is 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline.
What is the SMILES notation for 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline?
The canonical SMILES for 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline is CC=CNc1ccc(Oc2ccc(NC=CC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline?
The InChIKey is XJIKQRLGNDXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-3-9-19-13-5-7-17(15(11-13)21(23)24)27-18-8-6-14(20-10-4-2)12-16(18)22(25)26/h3-12,19-20H,1-2H3.
What are the key properties of 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline?
3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline has a molecular weight of 370.37 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline is sourced from PubChem (CID 173234929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).